3-(3-fluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 307186
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C10H7FN2O2/c11-7-3-1-2-6(4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
• InChIKey: HJVSMYJDZQWISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(3-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(3-fluorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 879996-69-7
• MDL Number: MFCD08443853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.006706372
• LogD (pH = 7.4): -1.2998024
• Log P: 2.1107903
• Molar Refractivity: 51.9822 cm^3
• Polarizability: 20.105297 Å^3
• Polar Surface Area: 65.98 Å^2