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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:30:56 UTC

Update Date

2021-09-26 22:58:28 UTC

HMDB ID

HMDB0248269

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide

Description

1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide, also known as AM 251 or N-(piperidin-1-yl)-5-(4-iodophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review a significant number of articles have been published on 1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-n-(piperidin-1-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 1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-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


  Mrv1652309112103312D          

 30 33  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 27 30  1  0  0  0  0
M  END

HMDB0248269
     RDKit          3D
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazo...
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.0277   -2.1691    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -0.7853    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    0.3388    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    0.5199    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.4736    1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.2288   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.0434    0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.6841   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    1.1275   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779   -0.0343    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -0.8664    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -1.2081    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8035    1.0230   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    1.9073   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    2.6431   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    3.5044   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    3.6022   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    4.6521   -0.8361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9423    2.8568    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.9928    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    1.0613    2.2420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -0.3445   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -1.1667   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -0.7366   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -1.4805   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -2.6804   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -3.7866   -0.0184 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -3.1235    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -2.3763    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -2.4844    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7005    2.9038    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.1703   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -1.1293   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -4.0586    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -2.7629    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
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 27 28  1  0
 27 29  1  0
 29 30  2  0
 23  2  2  0
 30 24  1  0
 12  7  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
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 11 41  1  0
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 16 45  1  0
 17 46  1  0
 20 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 30 51  1  0
M  END


  Mrv1652309112103312D          

 30 33  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  4 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  3 24  1  0  0  0  0
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 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248269

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

> <INCHI_KEY>
BUZAJRPLUGXRAB-UHFFFAOYSA-N

> <FORMULA>
C22H21Cl2IN4O

> <MOLECULAR_WEIGHT>
555.24

> <EXACT_MASS>
554.01371

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
51.413557896161564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
6.232897237000001

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.821544676585868

> <JCHEM_PKA_STRONGEST_BASIC>
1.6862627092009086

> <JCHEM_POLAR_SURFACE_AREA>
50.160000000000004

> <JCHEM_REFRACTIVITY>
131.38850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248269
     RDKit          3D
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazo...
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.0277   -2.1691    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -0.7853    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    0.3388    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    0.5199    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.4736    1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.2288   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.0434    0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.6841   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    1.1275   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779   -0.0343    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -0.8664    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -1.2081    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    1.3881    0.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    1.0230   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    1.9073   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    2.6431   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    3.5044   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    3.6022   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    4.6521   -0.8361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9423    2.8568    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.9928    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    1.0613    2.2420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -0.3445   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -1.1667   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -0.7366   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -1.4805   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -2.6804   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -3.7866   -0.0184 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -3.1235    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -2.3763    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -2.4844    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -2.8760   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.2697   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -0.9540   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    1.6017   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411    0.0397   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266    1.8381    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8046    1.5811   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202   -0.6734   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6996    0.3701    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.4547    2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763   -1.8392    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -1.5902    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183   -1.9116   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    2.5757   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    4.0920   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    2.9038    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.1703   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -1.1293   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -4.0586    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -2.7629    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23  2  2  0
 30 24  1  0
 12  7  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 30 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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.521  -3.770   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -1.697  -1.233   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -3.162  -0.757   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.771  -1.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.091   0.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.946   1.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.482   0.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       5.724  -9.663   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0       0.851  -7.494   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   30  I   UNK     0       8.438  -1.312   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    4   17   21                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   17                                                            
CONECT   24    3   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0248269
HETATM    1  C1  UNL     1       0.028  -2.169   0.314  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.512  -0.785   0.213  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.259   0.339   0.333  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.709   0.520   0.529  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.047   1.474   1.340  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.718  -0.229  -0.070  1.00  0.00           N  
HETATM    7  N2  UNL     1      -4.068   0.043   0.264  1.00  0.00           N  
HETATM    8  C5  UNL     1      -4.809   0.684  -0.772  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.144   1.127  -0.190  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.878  -0.034   0.408  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.011  -0.866   1.333  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.691  -1.208   0.700  1.00  0.00           C  
HETATM   13  N3  UNL     1       0.561   1.388   0.176  1.00  0.00           N  
HETATM   14  N4  UNL     1       1.804   1.023  -0.036  1.00  0.00           N  
HETATM   15  C10 UNL     1       2.919   1.907  -0.226  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.984   2.643  -1.388  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.036   3.504  -1.619  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.029   3.602  -0.638  1.00  0.00           C  
HETATM   19 CL1  UNL     1       6.393   4.652  -0.836  1.00  0.00          CL  
HETATM   20  C14 UNL     1       4.942   2.857   0.513  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.893   1.993   0.754  1.00  0.00           C  
HETATM   22 CL2  UNL     1       3.818   1.061   2.242  1.00  0.00          CL  
HETATM   23  C16 UNL     1       1.825  -0.344  -0.022  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.029  -1.167  -0.101  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.168  -0.737  -0.738  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.360  -1.480  -0.712  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.437  -2.680  -0.046  1.00  0.00           C  
HETATM   28  I1  UNL     1       7.237  -3.787  -0.018  1.00  0.00           I  
HETATM   29  C21 UNL     1       4.316  -3.124   0.590  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.151  -2.376   0.555  1.00  0.00           C  
HETATM   31  H1  UNL     1       0.067  -2.484   1.384  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.610  -2.876  -0.318  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.016  -2.270  -0.049  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.495  -0.954  -0.778  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.260   1.602  -1.084  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.041   0.040  -1.651  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.927   1.838   0.641  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.805   1.581  -0.946  1.00  0.00           H  
HETATM   39  H9  UNL     1      -7.320  -0.673  -0.378  1.00  0.00           H  
HETATM   40  H10 UNL     1      -7.700   0.370   1.045  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.928  -0.455   2.342  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.576  -1.839   1.442  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.032  -1.590   1.511  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.818  -1.912  -0.136  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.218   2.576  -2.162  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.104   4.092  -2.530  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.700   2.904   1.303  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.214   0.170  -1.324  1.00  0.00           H  
HETATM   49  H19 UNL     1       6.249  -1.129  -1.214  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.340  -4.059   1.124  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.308  -2.763   1.102  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   23   23
CONECT    3    4   13   13
CONECT    4    5    5    6
CONECT    6    7   34
CONECT    7    8   12
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   43   44
CONECT   13   14
CONECT   14   15   23
CONECT   15   16   16   21
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   20
CONECT   20   21   21   47
CONECT   21   22
CONECT   23   24
CONECT   24   25   25   30
CONECT   25   26   48
CONECT   26   27   27   49
CONECT   27   28   29
CONECT   29   30   30   50
CONECT   30   51
END

HMDB0248269
     RDKit          3D
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazo...
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.0277   -2.1691    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -0.7853    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    0.3388    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    0.5199    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.4736    1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.2288   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.0434    0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.6841   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    1.1275   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779   -0.0343    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -0.8664    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -1.2081    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    1.3881    0.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    1.0230   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    1.9073   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    2.6431   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    3.5044   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    3.6022   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    4.6521   -0.8361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9423    2.8568    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.9928    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    1.0613    2.2420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -0.3445   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -1.1667   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -0.7366   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -1.4805   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -2.6804   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -3.7866   -0.0184 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -3.1235    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -2.3763    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -2.4844    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -2.8760   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.2697   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -0.9540   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    1.6017   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411    0.0397   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266    1.8381    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8046    1.5811   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202   -0.6734   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6996    0.3701    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.4547    2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763   -1.8392    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -1.5902    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183   -1.9116   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    2.5757   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    4.0920   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    2.9038    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.1703   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -1.1293   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -4.0586    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -2.7629    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23  2  2  0
 30 24  1  0
 12  7  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AM 251	ChEBI
AM251	ChEBI
AM-251	Kegg
N-(Piperidin-1-yl)-1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-1H-pyrazole-3-carboxamide	HMDB
N-(Piperidin-1-yl)-5-(4-iodophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide	HMDB

Chemical Formula

C₂₂H₂₁Cl₂IN₄O

Average Molecular Weight

555.24

Monoisotopic Molecular Weight

554.01371

IUPAC Name

1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide

Traditional Name

1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)pyrazole-3-carboxamide

CAS Registry Number

Not Available

SMILES

CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(I)C=C1

InChI Identifier

InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

InChI Key

BUZAJRPLUGXRAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Pyrazole-5-carboxamide
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Iodobenzene
Aryl chloride
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Piperidine
Heteroaromatic compound
Carboxylic acid hydrazide
Carboxylic acid derivative
Azacycle
Organoiodide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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)

Source

Exogenous

Exogenous (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	5.3	ALOGPS
logP	6.23	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.82	ChemAxon
pKa (Strongest Basic)	1.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.39 m³·mol⁻¹	ChemAxon
Polarizability	51.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	212.005	30932474
DeepCCS	[M-H]-	209.647	30932474
DeepCCS	[M-2H]-	244.057	30932474
DeepCCS	[M+Na]+	218.981	30932474
AllCCS	[M+H]+	212.2	32859911
AllCCS	[M+H-H2O]+	210.4	32859911
AllCCS	[M+NH4]+	213.9	32859911
AllCCS	[M+Na]+	214.3	32859911
AllCCS	[M-H]-	200.1	32859911
AllCCS	[M+Na-2H]-	200.7	32859911
AllCCS	[M+HCOO]-	201.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	23.6377 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.03 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2891.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	726.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	298.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	411.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	568.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	991.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1014.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2141.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	777.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2240.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	755.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	539.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	341.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	494.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide	CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(I)C=C1	4259.3	Standard polar	33892256
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide	CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(I)C=C1	3737.8	Standard non polar	33892256
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide	CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(I)C=C1	3886.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #1	CC1=C(C2=CC=C(I)C=C2)N(C2=CC=C(Cl)C=C2Cl)N=C1C(=O)N(N1CCCCC1)[Si](C)(C)C	3711.5	Semi standard non polar	33892256
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #1	CC1=C(C2=CC=C(I)C=C2)N(C2=CC=C(Cl)C=C2Cl)N=C1C(=O)N(N1CCCCC1)[Si](C)(C)C	3390.6	Standard non polar	33892256
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #1	CC1=C(C2=CC=C(I)C=C2)N(C2=CC=C(Cl)C=C2Cl)N=C1C(=O)N(N1CCCCC1)[Si](C)(C)C	4622.1	Standard polar	33892256
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #1	CC1=C(C2=CC=C(I)C=C2)N(C2=CC=C(Cl)C=C2Cl)N=C1C(=O)N(N1CCCCC1)[Si](C)(C)C(C)(C)C	3871.5	Semi standard non polar	33892256
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #1	CC1=C(C2=CC=C(I)C=C2)N(C2=CC=C(Cl)C=C2Cl)N=C1C(=O)N(N1CCCCC1)[Si](C)(C)C(C)(C)C	3546.6	Standard non polar	33892256
1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #1	CC1=C(C2=CC=C(I)C=C2)N(C2=CC=C(Cl)C=C2Cl)N=C1C(=O)N(N1CCCCC1)[Si](C)(C)C(C)(C)C	4599.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide 35V, Positive-QTOF	splash10-0zfr-1000970000-76859cdbcf01524eb4cc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide 10V, Positive-QTOF	splash10-0a4i-0000090000-82e6411b8068684c04aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide 20V, Positive-QTOF	splash10-0pb9-0000980000-4e14a756074c3e0b437f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide 40V, Positive-QTOF	splash10-0udi-1001920000-f1a06a223af5e51989d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide 10V, Negative-QTOF	splash10-0udi-0000390000-0e650c705b2ec5af7b5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide 20V, Negative-QTOF	splash10-0fb9-0100970000-c32a3ac2f04cafcd4884	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide 40V, Negative-QTOF	splash10-00pj-9507820000-3dfd7c3eda861e72e9af	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

2040

KEGG Compound ID

C20220

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

AM251

METLIN ID

Not Available

PubChem Compound

2125

PDB ID

Not Available

ChEBI ID

90724

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-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide (HMDB0248269)

MOL for HMDB0248269 (1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide)

3D MOL for HMDB0248269 (1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide)

3D SDF for HMDB0248269 (1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide)

3D-SDF for HMDB0248269 (1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide)

PDB for HMDB0248269 (1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide)

3D PDB for HMDB0248269 (1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide)

SMILES for HMDB0248269 (1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide)

INCHI for HMDB0248269 (1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide)

Structure for HMDB0248269 (1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide)

3D Structure for HMDB0248269 (1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra