3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid

C13H13FN2O4S — CID 61495016

IUPAC3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)CCn1cccn1
InChIInChI=1S/C13H13FN2O4S/c1-9-11(14)7-10(13(17)18)8-12(9)21(19,20)6-5-16-4-2-3-15-16/h2-4,7-8H,5-6H2,1H3,(H,17,18)
InChIKeyGAXBIFXZBITZFS-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.50
Rot. Bonds5

About 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid

3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid (PubChem CID 61495016) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
PubChem CID61495016
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)CCn1cccn1
InChIInChI=1S/C13H13FN2O4S/c1-9-11(14)7-10(13(17)18)8-12(9)21(19,20)6-5-16-4-2-3-15-16/h2-4,7-8H,5-6H2,1H3,(H,17,18)
InChIKeyGAXBIFXZBITZFS-UHFFFAOYSA-N
XLogP1.50
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid (CID 61495016) is 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)CCn1cccn1.
What is the InChIKey of 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid?
The InChIKey is GAXBIFXZBITZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-9-11(14)7-10(13(17)18)8-12(9)21(19,20)6-5-16-4-2-3-15-16/h2-4,7-8H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid?
3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid has a molecular weight of 312.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid is sourced from PubChem (CID 61495016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).