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

• ChemBase ID: 28567
• Molecular Formular: C7H8F2N2O2
• Molecular Mass: 190.1474264
• Monoisotopic Mass: 190.05538395
• SMILES: c1(nn(c(c1)C)CC(F)F)C(=O)O
• Canonical SMILES: FC(Cn1nc(cc1C)C(=O)O)F
• InChI: InChI=1S/C7H8F2N2O2/c1-4-2-5(7(12)13)10-11(4)3-6(8)9/h2,6H,3H2,1H3,(H,12,13)
• InChIKey: BJHNVFLWZWOFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08696517
• PubChem SID: 160991874
• PubChem CID: 16490805

CALCULATED PROPERTIES

• Acid pKa: 3.1754692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.192329
• LogD (pH = 7.4): -2.339661
• Log P: 1.1104362
• Molar Refractivity: 51.5557 cm^3
• Polarizability: 14.653017 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false