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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:08:04 UTC

Update Date

2021-09-26 22:59:07 UTC

HMDB ID

HMDB0248690

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea

Description

1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Based on a literature review very few articles have been published on 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-cyclopropyl-3-(3-(5-(morpholinomethyl)-1h-benzo[d]imidazol-2-yl)-1h-pyrazol-4-yl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112104082D          

 28 32  0  0  0  0            999 V2000
   -3.3172    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0248690
     RDKit          3D
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol...
 51 55  0  0  0  0  0  0  0  0999 V2000
   -4.8670   -2.7378    2.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -1.7501    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.1802    2.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -1.6330    3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -2.4294    4.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -2.5785    5.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -1.9249    4.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -1.3219    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -0.5309    2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.2772    3.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.4102    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.8873    1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    1.5739    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.7717   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    2.4897   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    1.6373   -2.2428 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.4629   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.2828   -3.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751    0.0491   -3.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    1.3569   -3.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.3206   -3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    1.2947   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.6060    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    0.0222    1.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -1.1439    0.7324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -1.7407    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6391   -0.8246    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2624   -1.3419   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.3530    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6344    1.9586    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    3.4023   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    2.8417   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0743   -1.3787   -3.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4496    3.1073   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9693    0.0470    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -0.3169    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7735   -0.6199   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687   -2.0360   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  8  4  2  0
 24  9  1  0
 28 26  1  0
 23 11  1  0
 21 16  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
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 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END


  Mrv1652309112104082D          

 28 32  0  0  0  0            999 V2000
   -3.3172    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248690

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC1CC1)NC1=C(NN=C1)C1=NC2=C(N1)C=C(CN1CCOCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)

> <INCHI_KEY>
LOLPPWBBNUVNQZ-UHFFFAOYSA-N

> <FORMULA>
C19H23N7O2

> <MOLECULAR_WEIGHT>
381.44

> <EXACT_MASS>
381.191323009

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24931622404722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclopropyl-1-(5-{6-[(morpholin-4-yl)methyl]-1H-1,3-benzodiazol-2-yl}-1H-pyrazol-4-yl)urea

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.6689298341689929

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.217088364521944

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.46313091523391

> <JCHEM_PKA_STRONGEST_BASIC>
6.822118049890018

> <JCHEM_POLAR_SURFACE_AREA>
110.96000000000001

> <JCHEM_REFRACTIVITY>
116.89979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-3H-1,3-benzodiazol-2-yl]-2H-pyrazol-4-yl}urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248690
     RDKit          3D
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol...
 51 55  0  0  0  0  0  0  0  0999 V2000
   -4.8670   -2.7378    2.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -1.7501    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.1802    2.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -1.6330    3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -2.4294    4.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -2.5785    5.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -1.9249    4.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -1.3219    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -0.5309    2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.2772    3.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.4102    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.8873    1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    1.5739    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.7717   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    2.4897   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    1.6373   -2.2428 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.4629   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.2828   -3.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751    0.0491   -3.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    1.3569   -3.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.3206   -3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    1.2947   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.6060    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    0.0222    1.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -1.1439    0.7324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -1.7407    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6391   -0.8246    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2624   -1.3419   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.3530    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -2.8701    4.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -1.8717    5.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    0.7318    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    1.9586    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    3.4023   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    2.8417   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -0.2329   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    0.8039   -3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008    0.0752   -4.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.3787   -3.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7888    1.6441   -3.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.4021   -5.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    3.1073   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    2.8474   -3.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.4626   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.0470    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -0.3169    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.7779    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5590   -1.2921    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028    0.2407    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735   -0.6199   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687   -2.0360   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  8  4  2  0
 24  9  1  0
 28 26  1  0
 23 11  1  0
 21 16  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.192   5.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.048   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.727   5.161   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.697   4.017   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.173   2.552   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.679   2.232   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -3.142   1.408   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.618  -0.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.618  -2.549   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -5.083  -2.073   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.083  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.531  -0.533   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.199  -2.073   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    9   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0248690
HETATM    1  O1  UNL     1      -4.867  -2.738   2.416  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.414  -1.750   1.806  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.150  -1.180   2.119  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.308  -1.633   3.145  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.731  -2.429   4.212  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.705  -2.578   5.057  1.00  0.00           N  
HETATM    7  N3  UNL     1      -0.689  -1.925   4.571  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.011  -1.322   3.381  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.052  -0.531   2.617  1.00  0.00           C  
HETATM   10  N4  UNL     1       1.236  -0.277   3.004  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.904   0.410   2.067  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.209   0.887   1.989  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.605   1.574   0.835  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.729   1.772  -0.195  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.210   2.490  -1.422  1.00  0.00           C  
HETATM   16  N5  UNL     1       4.026   1.637  -2.243  1.00  0.00           N  
HETATM   17  C11 UNL     1       3.394   0.463  -2.734  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.242  -0.283  -3.727  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.575   0.049  -3.493  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.739   1.357  -3.961  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.859   2.321  -3.184  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.438   1.295  -0.101  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.025   0.606   1.046  1.00  0.00           C  
HETATM   24  N6  UNL     1      -0.158   0.022   1.410  1.00  0.00           N  
HETATM   25  N7  UNL     1      -5.193  -1.144   0.732  1.00  0.00           N  
HETATM   26  C17 UNL     1      -6.470  -1.741   0.420  1.00  0.00           C  
HETATM   27  C18 UNL     1      -7.639  -0.825   0.622  1.00  0.00           C  
HETATM   28  C19 UNL     1      -7.262  -1.342  -0.738  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.871  -0.353   1.549  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.706  -2.870   4.378  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.236  -1.872   5.022  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.880   0.732   2.802  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.634   1.959   0.761  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.786   3.402  -1.184  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.308   2.842  -1.995  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.089  -0.233  -1.919  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.458   0.804  -3.275  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.001   0.075  -4.751  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.074  -1.379  -3.658  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.789   1.644  -3.761  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.569   1.402  -5.047  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.450   3.107  -2.678  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.224   2.847  -3.950  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.762   1.463  -0.910  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.969   0.047   0.753  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.820  -0.317   0.231  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.628  -2.778   0.853  1.00  0.00           H  
HETATM   48  H20 UNL     1      -8.559  -1.292   1.075  1.00  0.00           H  
HETATM   49  H21 UNL     1      -7.503   0.241   0.852  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.773  -0.620  -1.461  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.969  -2.036  -1.215  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4   29
CONECT    4    5    8    8
CONECT    5    6    6   30
CONECT    6    7
CONECT    7    8   31
CONECT    8    9
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   12   12   23
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15   22
CONECT   15   16   34   35
CONECT   16   17   21
CONECT   17   18   36   37
CONECT   18   19   38   39
CONECT   19   20
CONECT   20   21   40   41
CONECT   21   42   43
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   45
CONECT   25   26   46
CONECT   26   27   28   47
CONECT   27   28   48   49
CONECT   28   50   51
END

HMDB0248690
     RDKit          3D
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol...
 51 55  0  0  0  0  0  0  0  0999 V2000
   -4.8670   -2.7378    2.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -1.7501    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.1802    2.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -1.6330    3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -2.4294    4.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -2.5785    5.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -1.9249    4.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -1.3219    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -0.5309    2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.2772    3.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.4102    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.8873    1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    1.5739    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.7717   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    2.4897   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    1.6373   -2.2428 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.4629   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.2828   -3.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751    0.0491   -3.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    1.3569   -3.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.3206   -3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    1.2947   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.6060    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    0.0222    1.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -1.1439    0.7324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -1.7407    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6391   -0.8246    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2624   -1.3419   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.3530    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -2.8701    4.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -1.8717    5.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    0.7318    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    1.9586    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    3.4023   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    2.8417   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -0.2329   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    0.8039   -3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008    0.0752   -4.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.3787   -3.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7888    1.6441   -3.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.4021   -5.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    3.1073   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    2.8474   -3.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.4626   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.0470    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -0.3169    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.7779    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5590   -1.2921    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028    0.2407    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735   -0.6199   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687   -2.0360   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  8  4  2  0
 24  9  1  0
 28 26  1  0
 23 11  1  0
 21 16  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Cyclopropyl-3-(3-(5-morpholin-4-ylmethyl-1H-benzoimidazol-2-yl)-1H-pyrazol-4-yl)urea	MeSH

Chemical Formula

C₁₉H₂₃N₇O₂

Average Molecular Weight

381.44

Monoisotopic Molecular Weight

381.191323009

IUPAC Name

3-cyclopropyl-1-(5-{6-[(morpholin-4-yl)methyl]-1H-1,3-benzodiazol-2-yl}-1H-pyrazol-4-yl)urea

Traditional Name

3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-3H-1,3-benzodiazol-2-yl]-2H-pyrazol-4-yl}urea

CAS Registry Number

Not Available

SMILES

O=C(NC1CC1)NC1=C(NN=C1)C1=NC2=C(N1)C=C(CN1CCOCC1)C=C2

InChI Identifier

InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)

InChI Key

LOLPPWBBNUVNQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Aralkylamine
Morpholine
Oxazinane
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Pyrazole
Tertiary amine
Urea
Tertiary aliphatic amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.54	ALOGPS
logP	0.67	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	6.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.9 m³·mol⁻¹	ChemAxon
Polarizability	41.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.185	30932474
DeepCCS	[M-H]-	186.827	30932474
DeepCCS	[M-2H]-	220.859	30932474
DeepCCS	[M+Na]+	196.087	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea	O=C(NC1CC1)NC1=C(NN=C1)C1=NC2=C(N1)C=C(CN1CCOCC1)C=C2	3725.1	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea	O=C(NC1CC1)NC1=C(NN=C1)C1=NC2=C(N1)C=C(CN1CCOCC1)C=C2	3469.4	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea	O=C(NC1CC1)NC1=C(NN=C1)C1=NC2=C(N1)C=C(CN1CCOCC1)C=C2	4021.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC1	3570.4	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC1	3336.7	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC1	5999.4	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	3463.8	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	2966.9	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	5413.3	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #3	C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]1	3757.2	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #3	C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]1	3260.7	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #3	C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]1	5560.9	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #4	C[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C21	3699.2	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #4	C[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C21	3233.7	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TMS,isomer #4	C[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C21	5936.9	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	3424.8	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	2893.0	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	5155.7	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1)C1CC1	3625.6	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1)C1CC1	3069.2	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1)C1CC1	5352.0	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #3	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1)C1CC1	3563.1	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #3	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1)C1CC1	2993.0	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #3	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1)C1CC1	5734.5	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #4	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1	3570.7	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #4	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1	2865.3	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #4	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1	4949.4	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #5	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1	3477.5	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #5	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1	2732.5	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #5	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1	5045.7	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #6	C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C	3751.6	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #6	C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C	2951.0	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TMS,isomer #6	C[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C	5229.6	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1	3531.4	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1	2920.7	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C)N=C1	4657.4	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #2	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1	3467.5	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #2	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1	2798.5	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #2	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)[NH]N=C1	4736.5	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #3	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1)C1CC1	3634.6	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #3	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1)C1CC1	2913.3	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #3	C[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1)C1CC1	4984.5	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #4	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1	3603.0	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #4	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1	2762.9	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TMS,isomer #4	C[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1	4579.0	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1	3590.9	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1	2897.8	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C)N([Si](C)(C)C)N=C1	4320.3	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC1	3734.0	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC1	3410.5	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1)C1CC1	5950.6	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	3633.4	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	3042.4	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	5363.2	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]1	3884.2	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]1	3367.6	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2[NH]1	5462.2	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C21	3853.7	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C21	3314.7	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(C2=C(NC(=O)NC3CC3)C=N[NH]2)=NC2=CC=C(CN3CCOCC3)C=C21	5880.7	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	3786.6	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	3279.5	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)[NH]N=C1	5040.8	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1)C1CC1	3955.7	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1)C1CC1	3361.7	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1)C1CC1	5165.5	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1)C1CC1	3904.0	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1)C1CC1	3289.8	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1)C1CC1	5586.5	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1	3895.1	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1	3195.9	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1	4834.7	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1	3804.6	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1	3090.2	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1	4935.9	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C(C)(C)C	4054.1	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C(C)(C)C	3252.1	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1N=CC(NC(=O)NC2CC2)=C1C1=NC2=CC=C(CN3CCOCC3)C=C2N1[Si](C)(C)C(C)(C)C	5066.4	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1	4032.2	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1	3587.9	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3[NH]2)N([Si](C)(C)C(C)(C)C)N=C1	4620.0	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1	3960.5	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1	3453.5	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)[NH]N=C1	4666.1	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1)C1CC1	4125.8	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1)C1CC1	3471.7	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)NC1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1)C1CC1	4840.6	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1	4057.3	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1	3376.6	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)NC1CC1)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1	4537.7	Standard polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1	4222.0	Semi standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1	3637.3	Standard non polar	33892256
1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CC1)[Si](C)(C)C(C)(C)C)C1=C(C2=NC3=CC=C(CN4CCOCC4)C=C3N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C1	4404.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-7779000000-c492aae3a48eeccdf8da	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 10V, Positive-QTOF	splash10-001i-0049000000-4bb94c64839b240ce3a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 20V, Positive-QTOF	splash10-0002-0092000000-758d39d1499afab0b3ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 40V, Positive-QTOF	splash10-0abl-7496000000-0c388501b0ddff60d2b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 10V, Negative-QTOF	splash10-001j-1069000000-8862995a23f4b24ea5eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 20V, Negative-QTOF	splash10-001j-1097000000-eb174824740986c9a7ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea 40V, Negative-QTOF	splash10-000t-4390000000-b57cc80b8e7091feb80e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21437042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135398495

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea (HMDB0248690)

MOL for HMDB0248690 (1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea)

3D MOL for HMDB0248690 (1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea)

3D SDF for HMDB0248690 (1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea)

3D-SDF for HMDB0248690 (1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea)

PDB for HMDB0248690 (1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea)

3D PDB for HMDB0248690 (1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea)

SMILES for HMDB0248690 (1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea)

INCHI for HMDB0248690 (1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea)

Structure for HMDB0248690 (1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea)

3D Structure for HMDB0248690 (1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra