1-(2,4-difluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 242255
• Molecular Formular: C11H8F2N2O2
• Molecular Mass: 238.1902264
• Monoisotopic Mass: 238.05538395
• SMILES: n1(nc(cc1C)C(=O)O)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C11H8F2N2O2/c1-6-4-9(11(16)17)14-15(6)10-3-2-7(12)5-8(10)13/h2-5H,1H3,(H,16,17)
• InChIKey: JCFLRJYOZOUBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17293249
• PubChem SID: 164298165
• PubChem CID: 55024866

CALCULATED PROPERTIES

• Acid pKa: 3.1678953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27894354
• LogD (pH = 7.4): -0.8636562
• Log P: 2.5874627
• Molar Refractivity: 56.8864 cm^3
• Polarizability: 20.999956 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.769

Product Information

• Purity: 95%