5-(difluoromethyl)-1-(3-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282929
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(n(nc(c1C(=O)O)C)c1cc(F)ccc1)C(F)F
• Canonical SMILES: Fc1cccc(c1)n1nc(c(c1C(F)F)C(=O)O)C
• InChI: InChI=1S/C12H9F3N2O2/c1-6-9(12(18)19)10(11(14)15)17(16-6)8-4-2-3-7(13)5-8/h2-5,11H,1H3,(H,18,19)
• InChIKey: NSFPOIWIYLYJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-1-(3-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(difluoromethyl)-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
• Synonyms: 5-(difluoromethyl)-1-(3-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD21602443
• PubChem SID: 180668460
• PubChem CID: 73994604

CALCULATED PROPERTIES

• Acid pKa: 3.135595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.060348395
• LogD (pH = 7.4): -1.1599675
• Log P: 2.2998085
• Molar Refractivity: 61.4453 cm^3
• Polarizability: 22.678537 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%