5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid

C13H12F3N3O4S2 — CID 167925810

IUPAC5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(S(=O)(=O)NCc2ccccc2SC(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H12F3N3O4S2/c1-7-10(12(20)21)11(19-18-7)25(22,23)17-6-8-4-2-3-5-9(8)24-13(14,15)16/h2-5,17H,6H2,1H3,(H,18,19)(H,20,21)
InChIKeyMIOXWRMWXDYNDU-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.51
Rot. Bonds6

About 5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid

5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 167925810) has the molecular formula C13H12F3N3O4S2 and a molecular weight of 395.38 g/mol. Its IUPAC name is 5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
PubChem CID167925810
Molecular FormulaC13H12F3N3O4S2
Molecular Weight395.38 g/mol
Exact Mass395.02
IUPAC Name5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(S(=O)(=O)NCc2ccccc2SC(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H12F3N3O4S2/c1-7-10(12(20)21)11(19-18-7)25(22,23)17-6-8-4-2-3-5-9(8)24-13(14,15)16/h2-5,17H,6H2,1H3,(H,18,19)(H,20,21)
InChIKeyMIOXWRMWXDYNDU-UHFFFAOYSA-N
XLogP2.51
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-[methyl(phenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 62034752
1-phenyl-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 165476489
N-[(2-ethylphenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 64696182
4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
CID 61004285
5-methyl-4-[(3-methyl-4-pyridinyl)methylsulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 114698510
3-(dimethylsulfamoyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 62033307
4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide
CID 106065157
4-(aminomethyl)-5-methyl-N-(pyridazin-3-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106089524
3-(2,6-diethylanilino)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 19847535
2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide
CID 58989986
N-[(2-methoxyphenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091247
2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
CID 62881645

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid (CID 167925810) is 5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(S(=O)(=O)NCc2ccccc2SC(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is MIOXWRMWXDYNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4S2/c1-7-10(12(20)21)11(19-18-7)25(22,23)17-6-8-4-2-3-5-9(8)24-13(14,15)16/h2-5,17H,6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 395.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 167925810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).