3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid

C12H12FN3O4S — CID 43535060

IUPAC3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)Nc1cnn(C)c1
InChIInChI=1S/C12H12FN3O4S/c1-7-10(13)3-8(12(17)18)4-11(7)21(19,20)15-9-5-14-16(2)6-9/h3-6,15H,1-2H3,(H,17,18)
InChIKeyAYGHISBJIRLGPV-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.37
Rot. Bonds4

About 3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid

3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid (PubChem CID 43535060) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
PubChem CID43535060
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)Nc1cnn(C)c1
InChIInChI=1S/C12H12FN3O4S/c1-7-10(13)3-8(12(17)18)4-11(7)21(19,20)15-9-5-14-16(2)6-9/h3-6,15H,1-2H3,(H,17,18)
InChIKeyAYGHISBJIRLGPV-UHFFFAOYSA-N
XLogP1.37
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-methyl-5-(pyridin-3-ylsulfamoyl)benzoic acid
CID 43510389
5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 82813853
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 81470973
3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71941450
3-[(3-cyano-4-fluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71880894
3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 56809084
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-(cyclopropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 43510377
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
3,4-dimethyl-5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 4847731
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid (CID 43535060) is 3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)Nc1cnn(C)c1.
What is the InChIKey of 3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
The InChIKey is AYGHISBJIRLGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c1-7-10(13)3-8(12(17)18)4-11(7)21(19,20)15-9-5-14-16(2)6-9/h3-6,15H,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43535060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).