3-fluoro-4-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 270785
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: n1(c2c(cc(C(=O)O)cc2)F)nccc1
• Canonical SMILES: Fc1cc(ccc1n1cccn1)C(=O)O
• InChI: InChI=1S/C10H7FN2O2/c11-8-6-7(10(14)15)2-3-9(8)13-5-1-4-12-13/h1-6H,(H,14,15)
• InChIKey: GMPXSUOBBQQHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(pyrazol-1-yl)benzoic acid
• Synonyms: 3-fluoro-4-(1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD11156561
• PubChem SID: 164326695
• PubChem CID: 28604571

CALCULATED PROPERTIES

• Acid pKa: 4.2953343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62953573
• LogD (pH = 7.4): -1.1076925
• Log P: 1.8593491
• Molar Refractivity: 51.8923 cm^3
• Polarizability: 19.456263 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.363

Product Information

• Purity: 95%