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

• ChemBase ID: 282928
• Molecular Formular: C12H10F2N2O2
• Molecular Mass: 252.2168064
• Monoisotopic Mass: 252.07103401
• SMILES: c1(n(nc(c1C(=O)O)C)c1ccccc1)C(F)F
• Canonical SMILES: FC(c1c(C(=O)O)c(nn1c1ccccc1)C)F
• InChI: InChI=1S/C12H10F2N2O2/c1-7-9(12(17)18)10(11(13)14)16(15-7)8-5-3-2-4-6-8/h2-6,11H,1H3,(H,17,18)
• InChIKey: QXZKLXFLHWLUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602442
• PubChem SID: 180668459
• PubChem CID: 73994603

CALCULATED PROPERTIES

• Acid pKa: 3.1356564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20304301
• LogD (pH = 7.4): -1.3026682
• Log P: 2.1571064
• Molar Refractivity: 61.2289 cm^3
• Polarizability: 22.854908 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%