5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid

C12H10FN3O4S — CID 62408394

IUPAC5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid
SMILESCc1cc(Sc2cc(C(=O)O)c([N+](=O)[O-])cc2F)n(C)n1
InChIInChI=1S/C12H10FN3O4S/c1-6-3-11(15(2)14-6)21-10-4-7(12(17)18)9(16(19)20)5-8(10)13/h3-5H,1-2H3,(H,17,18)
InChIKeyYWYLBADHEICTKI-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.63
Rot. Bonds4

About 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid

5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid (PubChem CID 62408394) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid
PubChem CID62408394
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid
SMILESCc1cc(Sc2cc(C(=O)O)c([N+](=O)[O-])cc2F)n(C)n1
InChIInChI=1S/C12H10FN3O4S/c1-6-3-11(15(2)14-6)21-10-4-7(12(17)18)9(16(19)20)5-8(10)13/h3-5H,1-2H3,(H,17,18)
InChIKeyYWYLBADHEICTKI-UHFFFAOYSA-N
XLogP2.63
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic 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 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid?
The IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid (CID 62408394) is 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid is Cc1cc(Sc2cc(C(=O)O)c([N+](=O)[O-])cc2F)n(C)n1.
What is the InChIKey of 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid?
The InChIKey is YWYLBADHEICTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c1-6-3-11(15(2)14-6)21-10-4-7(12(17)18)9(16(19)20)5-8(10)13/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid?
5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid has a molecular weight of 311.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 62408394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).