Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:33:07 UTC

Update Date

2021-09-26 23:13:58 UTC

HMDB ID

HMDB0257537

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole

Description

SC-58125 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 small amount of articles have been published on SC-58125. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-((4-methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole 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


  Mrv1652309112120332D          

 26 28  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -3.8419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.6896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -3.6594    0.0000 F   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 F   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0257537
     RDKit          3D
1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.7708   -0.4315    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -1.1894   -0.5621 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2607   -1.0174   -1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -2.6412   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -0.4796   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.3309   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.8872   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    0.6492   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    1.2776   -0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    2.6066   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    2.9685   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    4.3076   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    4.3585    0.9237 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    4.6539   -1.3258 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    5.2697    0.1968 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    1.7888    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    0.7454   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -0.6566    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.9501    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -2.2255    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -3.3092    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -4.5950    0.6084 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -3.0458   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.7378   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -0.1633    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -0.7067    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -1.1658    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    0.3042    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.0092    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    0.5256   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    1.5152   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    1.7163    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -0.1102    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -2.4133    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -3.8484   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -1.5595   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.3039    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -1.3643    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
 17  9  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
M  END


  Mrv1652309112120332D          

 26 28  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -3.8419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.6896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -3.6594    0.0000 F   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 F   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257537

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

> <INCHI_KEY>
JHBIMJKLBUMNAU-UHFFFAOYSA-N

> <FORMULA>
C17H12F4N2O2S

> <MOLECULAR_WEIGHT>
384.35

> <EXACT_MASS>
384.05556146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.66011963519362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-fluorophenyl)-1-(4-methanesulfonylphenyl)-3-(trifluoromethyl)-1H-pyrazole

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.873000093999999

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.745883558372686

> <JCHEM_PKA_STRONGEST_BASIC>
0.07660124134785351

> <JCHEM_POLAR_SURFACE_AREA>
51.96

> <JCHEM_REFRACTIVITY>
89.25510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-fluorophenyl)-1-(4-methanesulfonylphenyl)-3-(trifluoromethyl)pyrazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257537
     RDKit          3D
1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.7708   -0.4315    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -1.1894   -0.5621 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2607   -1.0174   -1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -2.6412   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -0.4796   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.3309   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.8872   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    0.6492   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    1.2776   -0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    2.6066   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    2.9685   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    4.3076   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    4.3585    0.9237 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    4.6539   -1.3258 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    5.2697    0.1968 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    1.7888    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    0.7454   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -0.6566    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.9501    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -2.2255    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -3.3092    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -4.5950    0.6084 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -3.0458   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.7378   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -0.1633    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -0.7067    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -1.1658    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    0.3042    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.0092    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    0.5256   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    1.5152   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    1.7163    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -0.1102    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -2.4133    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -3.8484   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -1.5595   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.3039    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -1.3643    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
 17  9  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  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   5.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0      -1.247  -7.172   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -1.587  -5.021   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       0.904  -6.831   0.000  0.00  0.00           F+0
HETATM   20  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0       8.438  -1.312   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   15                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   12   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0257537
HETATM    1  C1  UNL     1       5.771  -0.432   0.632  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.683  -1.189  -0.562  1.00  0.00           S  
HETATM    3  O1  UNL     1       5.261  -1.017  -1.931  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.660  -2.641  -0.312  1.00  0.00           O  
HETATM    5  C2  UNL     1       3.087  -0.480  -0.444  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.611   0.331  -1.445  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.332   0.887  -1.315  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.537   0.649  -0.223  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.749   1.278  -0.186  1.00  0.00           N  
HETATM   10  N2  UNL     1      -0.929   2.607  -0.223  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.188   2.969  -0.107  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.823   4.308  -0.096  1.00  0.00           C  
HETATM   13  F1  UNL     1      -3.726   4.358   0.924  1.00  0.00           F  
HETATM   14  F2  UNL     1      -3.315   4.654  -1.326  1.00  0.00           F  
HETATM   15  F3  UNL     1      -1.835   5.270   0.197  1.00  0.00           F  
HETATM   16  C8  UNL     1      -2.896   1.789   0.019  1.00  0.00           C  
HETATM   17  C9  UNL     1      -1.955   0.745  -0.042  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.345  -0.657   0.146  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.579  -0.950   0.693  1.00  0.00           C  
HETATM   20  C12 UNL     1      -4.063  -2.226   0.848  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.331  -3.309   0.466  1.00  0.00           C  
HETATM   22  F4  UNL     1      -3.734  -4.595   0.608  1.00  0.00           F  
HETATM   23  C14 UNL     1      -2.103  -3.046  -0.085  1.00  0.00           C  
HETATM   24  C15 UNL     1      -1.613  -1.738  -0.244  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.022  -0.163   0.781  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.261  -0.707   0.652  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.432  -1.166   1.094  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.423   0.304   0.112  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.151   0.009   1.410  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.222   0.526  -2.315  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.030   1.515  -2.125  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.960   1.716   0.143  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.163  -0.110   1.020  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.015  -2.413   1.307  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.519  -3.848  -0.403  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.679  -1.560  -0.733  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.387  -0.304   1.634  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.649  -1.364   1.433  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   26
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   25
CONECT    9   10   17
CONECT   10   11   11
CONECT   11   12   16
CONECT   12   13   14   15
CONECT   16   17   17   32
CONECT   17   18
CONECT   18   19   19   24
CONECT   19   20   33
CONECT   20   21   21   34
CONECT   21   22   23
CONECT   23   24   24   35
CONECT   24   36
CONECT   25   26   26   37
CONECT   26   38
END

HMDB0257537
     RDKit          3D
1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.7708   -0.4315    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -1.1894   -0.5621 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2607   -1.0174   -1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -2.6412   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -0.4796   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.3309   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.8872   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    0.6492   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    1.2776   -0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    2.6066   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    2.9685   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    4.3076   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    4.3585    0.9237 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    4.6539   -1.3258 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    5.2697    0.1968 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    1.7888    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    0.7454   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -0.6566    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.9501    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -2.2255    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -3.3092    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -4.5950    0.6084 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -3.0458   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.7378   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -0.1633    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -0.7067    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -1.1658    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    0.3042    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.0092    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    0.5256   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    1.5152   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    1.7163    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -0.1102    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -2.4133    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -3.8484   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -1.5595   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.3039    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -1.3643    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
 17  9  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole	ChEBI
1-((4-Methylsulphonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole	Generator

Chemical Formula

C₁₇H₁₂F₄N₂O₂S

Average Molecular Weight

384.35

Monoisotopic Molecular Weight

384.05556146

IUPAC Name

5-(4-fluorophenyl)-1-(4-methanesulfonylphenyl)-3-(trifluoromethyl)-1H-pyrazole

Traditional Name

5-(4-fluorophenyl)-1-(4-methanesulfonylphenyl)-3-(trifluoromethyl)pyrazole

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

InChI Key

JHBIMJKLBUMNAU-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
Benzenesulfonyl group
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Sulfonyl
Sulfone
Heteroaromatic compound
Azacycle
Organopnictogen compound
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:8983 )
pyrazoles (CHEBI:8983 )
sulfone (CHEBI:8983 )

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	3.99	ALOGPS
logP	3.87	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	19.75	ChemAxon
pKa (Strongest Basic)	0.077	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.96 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.26 m³·mol⁻¹	ChemAxon
Polarizability	33.66 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]+	177.542	30932474
DeepCCS	[M-H]-	175.177	30932474
DeepCCS	[M-2H]-	208.79	30932474
DeepCCS	[M+Na]+	183.885	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	180.9	32859911
AllCCS	[M+NH4]+	186.6	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	174.2	32859911
AllCCS	[M+Na-2H]-	173.1	32859911
AllCCS	[M+HCOO]-	172.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole	CS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F	3892.9	Standard polar	33892256
1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole	CS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F	2754.6	Standard non polar	33892256
1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole	CS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(F)C=C1)C(F)(F)F	2493.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-1559000000-ca00dd16aaf843f46e51	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

103110

KEGG Compound ID

C11705

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

8983

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-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole (HMDB0257537)

MOL for HMDB0257537 (1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole)

3D MOL for HMDB0257537 (1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole)

3D SDF for HMDB0257537 (1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole)

3D-SDF for HMDB0257537 (1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole)

PDB for HMDB0257537 (1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole)

3D PDB for HMDB0257537 (1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole)

SMILES for HMDB0257537 (1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole)

INCHI for HMDB0257537 (1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole)

Structure for HMDB0257537 (1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole)

3D Structure for HMDB0257537 (1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra