2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 278233
• Molecular Formular: C7H6F4N2O2
• Molecular Mass: 226.1283528
• Monoisotopic Mass: 226.03654032
• SMILES: n1(c(cc(n1)C(F)F)C(F)F)CC(=O)O
• Canonical SMILES: FC(c1cc(nn1CC(=O)O)C(F)F)F
• InChI: InChI=1S/C7H6F4N2O2/c8-6(9)3-1-4(7(10)11)13(12-3)2-5(14)15/h1,6-7H,2H2,(H,14,15)
• InChIKey: TXIOULNLSCTYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid
• Synonyms: 2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD03419711
• PubChem SID: 164334143
• PubChem CID: 1229844

CALCULATED PROPERTIES

• Acid pKa: 3.1586661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5826354
• LogD (pH = 7.4): -2.7183564
• Log P: 0.7342224
• Molar Refractivity: 50.7378 cm^3
• Polarizability: 14.748443 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.251

Product Information

• Purity: 95%