3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid

C12H12FN3O4S — CID 28541449

IUPAC3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid
SMILESCc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2F)n(C)n1
InChIInChI=1S/C12H12FN3O4S/c1-7-5-11(16(2)14-7)15-21(19,20)10-6-8(12(17)18)3-4-9(10)13/h3-6,15H,1-2H3,(H,17,18)
InChIKeyUPXVDNGPXLYHCY-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.37
Rot. Bonds4

About 3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid

3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid (PubChem CID 28541449) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid
PubChem CID28541449
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid
SMILESCc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2F)n(C)n1
InChIInChI=1S/C12H12FN3O4S/c1-7-5-11(16(2)14-7)15-21(19,20)10-6-8(12(17)18)3-4-9(10)13/h3-6,15H,1-2H3,(H,17,18)
InChIKeyUPXVDNGPXLYHCY-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

Analyze 3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic 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-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid (CID 28541449) is 3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid is Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2F)n(C)n1.
What is the InChIKey of 3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid?
The InChIKey is UPXVDNGPXLYHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c1-7-5-11(16(2)14-7)15-21(19,20)10-6-8(12(17)18)3-4-9(10)13/h3-6,15H,1-2H3,(H,17,18).
What are the key properties of 3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid?
3-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic 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-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 28541449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).