1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid

C12H8FN3O4S — CID 22318583

IUPAC1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)n(-c2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C12H8FN3O4S/c1-21(19,20)11-5-10(12(17)18)16(15-11)8-2-3-9(13)7(4-8)6-14/h2-5H,1H3,(H,17,18)
InChIKeyKDUBSJDRJKMYJD-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.98
Rot. Bonds3

About 1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid

1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid (PubChem CID 22318583) has the molecular formula C12H8FN3O4S and a molecular weight of 309.28 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid
PubChem CID22318583
Molecular FormulaC12H8FN3O4S
Molecular Weight309.28 g/mol
Exact Mass309.02
IUPAC Name1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)n(-c2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C12H8FN3O4S/c1-21(19,20)11-5-10(12(17)18)16(15-11)8-2-3-9(13)7(4-8)6-14/h2-5H,1H3,(H,17,18)
InChIKeyKDUBSJDRJKMYJD-UHFFFAOYSA-N
XLogP0.98
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 139983622
3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid
CID 82390742
1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid
CID 62315454
1-(4-methylsulfonylphenyl)-3-phenylpyrazole-5-carboxylic acid
CID 91871448
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
CID 22566203
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
CID 162676558
5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile
CID 22732078
5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile
CID 62316510
1-(3-cyano-4-fluorophenyl)-2-methylpyrrolidine-3-carboxamide;hydrochloride
CID 175704598
2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62317719

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid (CID 22318583) is 1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid is CS(=O)(=O)c1cc(C(=O)O)n(-c2ccc(F)c(C#N)c2)n1.
What is the InChIKey of 1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid?
The InChIKey is KDUBSJDRJKMYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O4S/c1-21(19,20)11-5-10(12(17)18)16(15-11)8-2-3-9(13)7(4-8)6-14/h2-5H,1H3,(H,17,18).
What are the key properties of 1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid?
1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid is sourced from PubChem (CID 22318583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).