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

• ChemBase ID: 114050
• Molecular Formular: C11H8F2N2O2
• Molecular Mass: 238.1902264
• Monoisotopic Mass: 238.05538395
• SMILES: c1(n(nc(c1)c1cc(c(cc1)F)F)C)C(=O)O
• Canonical SMILES: Fc1cc(ccc1F)c1cc(n(n1)C)C(=O)O
• InChI: InChI=1S/C11H8F2N2O2/c1-15-10(11(16)17)5-9(14-15)6-2-3-7(12)8(13)4-6/h2-5H,1H3,(H,16,17)
• InChIKey: FGJAILOFVCOWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10458077
• PubChem SID: 162100188
• PubChem CID: 24716939

CALCULATED PROPERTIES

• Acid pKa: 3.2768252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08747344
• LogD (pH = 7.4): -1.134771
• Log P: 2.2971694
• Molar Refractivity: 67.2921 cm^3
• Polarizability: 21.612743 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.82

Product Information

• Purity: 95+%