3-fluoro-2-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 50223
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: c1(c(n2nccc2)c(F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1n1cccn1)F
• InChI: InChI=1S/C10H7FN2O2/c11-8-4-1-3-7(10(14)15)9(8)13-6-2-5-12-13/h1-6H,(H,14,15)
• InChIKey: WHPUSKHJEBOLKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-fluoro-2-(pyrazol-1-yl)benzoic acid
• Synonyms: 3-Fluoro-2-(1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09054733
• PubChem SID: 162054986
• PubChem CID: 53409752

CALCULATED PROPERTIES

• Acid pKa: 3.1170413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.517163
• LogD (pH = 7.4): -1.6029979
• Log P: 1.6775697
• Molar Refractivity: 51.8923 cm^3
• Polarizability: 19.461739 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false