1-(2-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282930
• Molecular Formular: C12H9ClF2N2O2
• Molecular Mass: 286.6618664
• Monoisotopic Mass: 286.03206166
• SMILES: n1(c(c(c(n1)C)C(=O)O)C(F)F)c1c(Cl)cccc1
• Canonical SMILES: FC(c1c(C(=O)O)c(nn1c1ccccc1Cl)C)F
• InChI: InChI=1S/C12H9ClF2N2O2/c1-6-9(12(18)19)10(11(14)15)17(16-6)8-5-3-2-4-7(8)13/h2-5,11H,1H3,(H,18,19)
• InChIKey: AZNNKNNRKXEDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD21602444
• PubChem SID: 180668461
• PubChem CID: 73994605

CALCULATED PROPERTIES

• Acid pKa: 3.1347268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4008688
• LogD (pH = 7.4): -0.6986453
• Log P: 2.761151
• Molar Refractivity: 66.0337 cm^3
• Polarizability: 24.830896 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%