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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:08:00 UTC

Update Date

2021-09-26 22:59:07 UTC

HMDB ID

HMDB0248689

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide

Description

4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide, also known as 4-(2,6-dichloro-benzoylamino)-1H-pyrazole-3-carboxylate piperidin-4-ylamide or 1H-pyrazole-3-carboxamide, 4-((2,6-dichlorobenzoyl)amino)-N-4-piperidinyl, belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring. Based on a literature review a significant number of articles have been published on 4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(2,6-dichlorobenzamido)-n-(piperidin-4-yl)-1h-pyrazole-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 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

LZE
  Mrv0541 02241213532D          

 25 27  0  0  0  0            999 V2000
   17.3565    6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3565    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    5.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    4.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2131    4.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5950    2.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3400    1.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2601    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4755    2.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0339    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0778    2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4647    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5085    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9062    3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    6.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5193    3.7781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6362    1.0601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  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  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END

HMDB0248689
     RDKit          3D
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.4493    0.2412    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    0.1878   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.5199   -1.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    0.9295   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.0726   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    0.5529    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709    1.6417   -0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.3475   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    2.3152   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.2099   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -0.2939   -2.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -0.6772   -3.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -0.8639   -2.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.5816   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -0.6269   -0.2645 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -1.0001   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -1.3161   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -1.0819    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -0.5263    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.4713    2.4938 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -0.7029    3.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350   -1.4286    3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722   -1.9966    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.8234    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724   -2.5872   -0.5099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    0.4849   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.9224    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -0.9696    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -0.2836   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    0.9851    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982   -0.2561    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7050    1.3590   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511    1.9652   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    3.4273   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    2.8243   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    2.9343    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.8306   -4.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -1.1923   -3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.3960    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -0.2576    4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -1.5694    4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -2.5651    2.0440 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  9  4  1  0
 14 10  1  0
 24 18  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

LZE
  Mrv0541 02241213532D          

 25 27  0  0  0  0            999 V2000
   17.3565    6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3565    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    5.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    4.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2131    4.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5950    2.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3400    1.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2601    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4755    2.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0339    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0778    2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4647    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5085    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9062    3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    6.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5193    3.7781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6362    1.0601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  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  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248689

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC(Cl)=C1C(=O)NC1=CNN=C1C(=O)NC1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)

> <INCHI_KEY>
OVPNQJVDAFNBDN-UHFFFAOYSA-N

> <FORMULA>
C16H17Cl2N5O2

> <MOLECULAR_WEIGHT>
382.244

> <EXACT_MASS>
381.075930227

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09304751935328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.6737314272574964

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.161156850891333

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.619834278937779

> <JCHEM_PKA_STRONGEST_BASIC>
10.237815857006877

> <JCHEM_POLAR_SURFACE_AREA>
98.91

> <JCHEM_REFRACTIVITY>
98.648

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248689
     RDKit          3D
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.4493    0.2412    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    0.1878   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.5199   -1.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    0.9295   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.0726   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    0.5529    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709    1.6417   -0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.3475   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    2.3152   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.2099   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -0.2939   -2.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -0.6772   -3.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -0.8639   -2.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.5816   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -0.6269   -0.2645 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -1.0001   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -1.3161   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -1.0819    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -0.5263    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.4713    2.4938 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -0.7029    3.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350   -1.4286    3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722   -1.9966    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.8234    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724   -2.5872   -0.5099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    0.4849   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.9224    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -0.9696    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -0.2836   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    0.9851    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982   -0.2561    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7050    1.3590   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511    1.9652   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    3.4273   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    2.8243   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    2.9343    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.8306   -4.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -1.1923   -3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.3960    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -0.2576    4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -1.5694    4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -2.5651    2.0440 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  9  4  1  0
 14 10  1  0
 24 18  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LZE                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      32.399  11.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.399  10.120   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.065   9.350   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      31.065   7.810   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      29.731   7.040   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      28.398   7.810   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      29.731   5.500   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      30.977   4.594   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      30.501   3.130   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      28.961   3.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.486   4.594   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      27.021   5.070   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      25.876   4.040   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.197   2.533   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      24.412   4.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.267   3.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.803   3.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.483   5.467   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.627   6.498   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.092   6.022   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.731  10.120   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      31.065  12.430   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      29.731  11.660   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      25.236   7.052   0.000  0.00  0.00          Cl+0
HETATM   25 Cl   UNK     0      23.588   1.979   0.000  0.00  0.00          Cl+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   15   19   24                                                  
CONECT   21    3   23                                                       
CONECT   22    1   23                                                       
CONECT   23   21   22                                                       
CONECT   24   20                                                            
CONECT   25   16                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0248689
HETATM    1  O1  UNL     1      -0.449   0.241   0.577  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.766   0.188  -0.614  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.084   0.520  -1.004  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.112   0.930  -0.068  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.241  -0.073  -0.158  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.462   0.553   0.479  1.00  0.00           C  
HETATM    7  N2  UNL     1      -5.971   1.642  -0.302  1.00  0.00           N  
HETATM    8  C5  UNL     1      -4.952   2.348  -1.026  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.605   2.315  -0.317  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.185  -0.210  -1.635  1.00  0.00           C  
HETATM   11  N3  UNL     1      -0.084  -0.294  -2.974  1.00  0.00           N  
HETATM   12  N4  UNL     1       0.968  -0.677  -3.641  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.983  -0.864  -2.764  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.524  -0.582  -1.517  1.00  0.00           C  
HETATM   15  N5  UNL     1       2.205  -0.627  -0.265  1.00  0.00           N  
HETATM   16  C10 UNL     1       3.551  -1.000  -0.157  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.158  -1.316  -1.253  1.00  0.00           O  
HETATM   18  C11 UNL     1       4.362  -1.082   1.042  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.041  -0.526   2.243  1.00  0.00           C  
HETATM   20 CL1  UNL     1       2.618   0.471   2.494  1.00  0.00          CL  
HETATM   21  C13 UNL     1       4.876  -0.703   3.358  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.035  -1.429   3.295  1.00  0.00           C  
HETATM   23  C15 UNL     1       6.372  -1.997   2.080  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.554  -1.823   0.990  1.00  0.00           C  
HETATM   25 CL2  UNL     1       6.072  -2.587  -0.510  1.00  0.00          CL  
HETATM   26  H1  UNL     1      -2.390   0.485  -2.020  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.653   0.922   0.962  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.989  -0.970   0.426  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.396  -0.284  -1.236  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.115   0.985   1.455  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.198  -0.256   0.647  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.705   1.359  -0.997  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.851   1.965  -2.058  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.263   3.427  -1.049  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.875   2.824  -0.978  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.687   2.934   0.601  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.072  -0.831  -4.665  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.997  -1.192  -3.066  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.686  -0.396   0.589  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.616  -0.258   4.319  1.00  0.00           H  
HETATM   41  H16 UNL     1       6.686  -1.569   4.155  1.00  0.00           H  
HETATM   42  H17 UNL     1       7.288  -2.565   2.044  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   26
CONECT    4    5    9   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32
CONECT    8    9   33   34
CONECT    9   35   36
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15
CONECT   15   16   39
CONECT   16   17   17   18
CONECT   18   19   19   24
CONECT   19   20   21
CONECT   21   22   22   40
CONECT   22   23   41
CONECT   23   24   24   42
CONECT   24   25
END

HMDB0248689
     RDKit          3D
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.4493    0.2412    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    0.1878   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.5199   -1.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    0.9295   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.0726   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    0.5529    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709    1.6417   -0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.3475   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    2.3152   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.2099   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -0.2939   -2.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -0.6772   -3.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -0.8639   -2.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.5816   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -0.6269   -0.2645 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -1.0001   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -1.3161   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -1.0819    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -0.5263    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.4713    2.4938 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -0.7029    3.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350   -1.4286    3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722   -1.9966    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.8234    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724   -2.5872   -0.5099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    0.4849   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.9224    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -0.9696    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -0.2836   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    0.9851    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982   -0.2561    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7050    1.3590   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511    1.9652   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    3.4273   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    2.8243   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    2.9343    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.8306   -4.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -1.1923   -3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.3960    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -0.2576    4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -1.5694    4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -2.5651    2.0440 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  9  4  1  0
 14 10  1  0
 24 18  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1H-Pyrazole-3-carboxamide, 4-((2,6-dichlorobenzoyl)amino)-N-4-piperidinyl	ChEBI
4-(2,6-Dichloro-benzoylamino)-1H-pyrazole-3-carboxylic acid piperidin-4-ylamide	ChEBI
4-(2,6-Dichlorobenzoylamino)-1H-pyrazole-3-carboxylic acid N-(piperidin-4-yl)amide	ChEBI
AT 7519	ChEBI
AT-7519	ChEBI
AT7519	ChEBI
4-(2,6-Dichloro-benzoylamino)-1H-pyrazole-3-carboxylate piperidin-4-ylamide	Generator
4-(2,6-Dichlorobenzoylamino)-1H-pyrazole-3-carboxylate N-(piperidin-4-yl)amide	Generator
4-(2,6-dichlorobenzoylamino)-1H-Pyrazole-3-carboxylic acid piperidin-4-ylamide	MeSH

Chemical Formula

C₁₆H₁₇Cl₂N₅O₂

Average Molecular Weight

382.244

Monoisotopic Molecular Weight

381.075930227

IUPAC Name

4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide

Traditional Name

4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide

CAS Registry Number

Not Available

SMILES

ClC1=CC=CC(Cl)=C1C(=O)NC1=CNN=C1C(=O)NC1CCNCC1

InChI Identifier

InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)

InChI Key

OVPNQJVDAFNBDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

2-halobenzoic acids and derivatives

Alternative Parents

Substituents

2-halobenzoic acid or derivatives
Benzamide
2-heteroaryl carboxamide
1,3-dichlorobenzene
Benzoyl
Pyrazole-5-carboxamide
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Piperidine
Vinylogous amide
Vinylogous halide
Pyrazole
Heteroaromatic compound
Azole
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Organochloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.23	ALOGPS
logP	1.67	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	10.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.65 m³·mol⁻¹	ChemAxon
Polarizability	37.09 Å³	ChemAxon
Number of Rings	3	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]+	174.538	30932474
DeepCCS	[M-H]-	172.18	30932474
DeepCCS	[M-2H]-	206.074	30932474
DeepCCS	[M+Na]+	181.302	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.1	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	181.6	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide	ClC1=CC=CC(Cl)=C1C(=O)NC1=CNN=C1C(=O)NC1CCNCC1	4052.3	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide	ClC1=CC=CC(Cl)=C1C(=O)NC1=CNN=C1C(=O)NC1CCNCC1	3293.1	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide	ClC1=CC=CC(Cl)=C1C(=O)NC1=CNN=C1C(=O)NC1CCNCC1	3460.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)NC1CCNCC1	3122.0	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)NC1CCNCC1	2801.4	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)NC1CCNCC1	5190.6	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #2	C[Si](C)(C)N1C=C(NC(=O)C2=C(Cl)C=CC=C2Cl)C(C(=O)NC2CCNCC2)=N1	3458.0	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #2	C[Si](C)(C)N1C=C(NC(=O)C2=C(Cl)C=CC=C2Cl)C(C(=O)NC2CCNCC2)=N1	2851.8	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #2	C[Si](C)(C)N1C=C(NC(=O)C2=C(Cl)C=CC=C2Cl)C(C(=O)NC2CCNCC2)=N1	5392.6	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=N[NH]C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	3370.5	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=N[NH]C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	2875.6	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=N[NH]C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	5605.9	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #4	C[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	3462.0	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #4	C[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	2936.7	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #4	C[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	5574.7	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C)N=C1C(=O)NC1CCNCC1	3269.7	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C)N=C1C(=O)NC1CCNCC1	2870.8	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C)N=C1C(=O)NC1CCNCC1	4684.9	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C	3058.4	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C	2799.6	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C	4570.4	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #3	C[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	3208.6	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #3	C[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	2881.2	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #3	C[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	4813.9	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=NN([Si](C)(C)C)C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	3397.5	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=NN([Si](C)(C)C)C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	2895.9	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=NN([Si](C)(C)C)C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	4862.9	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #5	C[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	3563.5	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #5	C[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	3014.0	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #5	C[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	4969.1	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #6	C[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	3462.5	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #6	C[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	3061.4	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TMS,isomer #6	C[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	5244.4	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C)N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C	3211.3	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C)N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C	2879.8	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C)N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C	4155.5	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #2	C[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	3353.6	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #2	C[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	3006.6	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #2	C[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	4380.1	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #3	C[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[Si](C)(C)C)CC1	3201.5	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #3	C[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[Si](C)(C)C)CC1	2993.9	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #3	C[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[Si](C)(C)C)CC1	4312.5	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #4	C[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	3536.6	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #4	C[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	3096.8	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TMS,isomer #4	C[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)CC1	4583.0	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,4TMS,isomer #1	C[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[Si](C)(C)C)CC1	3350.9	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,4TMS,isomer #1	C[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[Si](C)(C)C)CC1	3113.0	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,4TMS,isomer #1	C[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C)[Si](C)(C)C)CC1	4051.8	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)NC1CCNCC1	3331.1	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)NC1CCNCC1	2990.5	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)NC1CCNCC1	5099.8	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(NC(=O)C2=C(Cl)C=CC=C2Cl)C(C(=O)NC2CCNCC2)=N1	3598.6	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(NC(=O)C2=C(Cl)C=CC=C2Cl)C(C(=O)NC2CCNCC2)=N1	3031.6	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(NC(=O)C2=C(Cl)C=CC=C2Cl)C(C(=O)NC2CCNCC2)=N1	5208.5	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=N[NH]C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	3564.0	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=N[NH]C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	3025.2	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=N[NH]C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	5531.5	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	3710.1	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	3119.6	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	5708.2	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C(C)(C)C)N=C1C(=O)NC1CCNCC1	3639.3	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C(C)(C)C)N=C1C(=O)NC1CCNCC1	3246.6	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C(C)(C)C)N=C1C(=O)NC1CCNCC1	4504.9	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C(C)(C)C	3432.4	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C(C)(C)C	3169.4	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=C[NH]N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C(C)(C)C	4453.2	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	3628.6	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	3278.0	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	4801.3	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN([Si](C)(C)C(C)(C)C)C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	3738.5	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN([Si](C)(C)C(C)(C)C)C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	3211.5	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN([Si](C)(C)C(C)(C)C)C=C1NC(=O)C1=C(Cl)C=CC=C1Cl)C1CCNCC1	4640.5	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	3933.4	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	3375.9	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1	4877.7	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	3895.7	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	3389.8	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	5240.9	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C(C)(C)C)N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C(C)(C)C	3735.1	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C(C)(C)C)N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C(C)(C)C	3456.3	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(Cl)C=CC=C1Cl)C1=CN([Si](C)(C)C(C)(C)C)N=C1C(=O)N(C1CCNCC1)[Si](C)(C)C(C)(C)C	4156.1	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	3926.8	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	3602.3	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCC(NC(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	4405.1	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	3794.5	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	3528.5	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=N[NH]C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	4364.6	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	4103.5	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	3603.3	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)CC1	4541.7	Standard polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	4111.9	Semi standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	3832.5	Standard non polar	33892256
4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC(N(C(=O)C2=NN([Si](C)(C)C(C)(C)C)C=C2N(C(=O)C2=C(Cl)C=CC=C2Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	4163.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-9520000000-e000fe3a0a34ba03cb93	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 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 - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 10V, Positive-QTOF	splash10-001i-1359000000-69fba45ba417d144e424	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 20V, Positive-QTOF	splash10-0fl0-2942000000-164a7d32213dac1fd737	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 40V, Positive-QTOF	splash10-0089-9610000000-3c2ae9831e1853a7c203	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 10V, Negative-QTOF	splash10-0ue9-0149000000-c23ef8d599cedccf958e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 20V, Negative-QTOF	splash10-0f6t-7975000000-02c8601d86159a9f9c94	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 40V, Negative-QTOF	splash10-00dm-9820000000-70e8b67495c76e51a83c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 10V, Positive-QTOF	splash10-001i-0009000000-44979ceccc5f12a64640	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 20V, Positive-QTOF	splash10-001i-0019000000-654cb9c92514530a3b04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 40V, Positive-QTOF	splash10-00di-0900000000-5d165a81cad1f4fac908	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 10V, Negative-QTOF	splash10-000x-0029000000-6023879945085cc4cb62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 20V, Negative-QTOF	splash10-053r-9161000000-895a124e47ddf551a69c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide 40V, Negative-QTOF	splash10-001i-9260000000-d3a3425f636ccf8e4ce6	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

9512977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11338033

PDB ID

Not Available

ChEBI ID

91326

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 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide (HMDB0248689)

MOL for HMDB0248689 (4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide)

3D MOL for HMDB0248689 (4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide)

3D SDF for HMDB0248689 (4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide)

3D-SDF for HMDB0248689 (4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide)

PDB for HMDB0248689 (4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide)

3D PDB for HMDB0248689 (4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide)

SMILES for HMDB0248689 (4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide)

INCHI for HMDB0248689 (4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide)

Structure for HMDB0248689 (4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide)

3D Structure for HMDB0248689 (4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra