1-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 265784
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: n1(ncc(c1)C(=O)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)C(=O)O
• InChI: InChI=1S/C10H7FN2O2/c11-8-3-1-2-4-9(8)13-6-7(5-12-13)10(14)15/h1-6H,(H,14,15)
• InChIKey: DDVNOGMFQMGSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09950609
• PubChem SID: 164321694
• PubChem CID: 24710786

CALCULATED PROPERTIES

• Acid pKa: 3.4154608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21580203
• LogD (pH = 7.4): -1.5402423
• Log P: 1.8593491
• Molar Refractivity: 51.8923 cm^3
• Polarizability: 19.462255 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%