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

• ChemBase ID: 283854
• Molecular Formular: C6H6F2N2O2
• Molecular Mass: 176.1208464
• Monoisotopic Mass: 176.03973388
• SMILES: c1(n(nc(c1)C)C(F)F)C(=O)O
• Canonical SMILES: FC(n1nc(cc1C(=O)O)C)F
• InChI: InChI=1S/C6H6F2N2O2/c1-3-2-4(5(11)12)10(9-3)6(7)8/h2,6H,1H3,(H,11,12)
• InChIKey: RJMWVXOLEQPRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-(difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD04970129
• PubChem SID: 180669385
• PubChem CID: 19616497

CALCULATED PROPERTIES

• Acid pKa: 3.4326692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0263983
• LogD (pH = 7.4): -2.3595064
• Log P: 1.0368183
• Molar Refractivity: 46.6955 cm^3
• Polarizability: 12.946212 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.826

Product Information

• Purity: 95%