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

• ChemBase ID: 28571
• Molecular Formular: C7H8F2N2O2
• Molecular Mass: 190.1474264
• Monoisotopic Mass: 190.05538395
• SMILES: n1(c(cc(n1)C)C(F)F)CC(=O)O
• Canonical SMILES: FC(c1cc(nn1CC(=O)O)C)F
• InChI: InChI=1S/C7H8F2N2O2/c1-4-2-5(7(8)9)11(10-4)3-6(12)13/h2,7H,3H2,1H3,(H,12,13)
• InChIKey: GTLVEURABDVIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(difluoromethyl)-3-methylpyrazol-1-yl]acetic acid
• Synonyms: 2-[5-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]acetic acid; [5-(Difluoromethyl)-3-methyl-1H-pyrazol-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD03074503
• PubChem SID: 160991878
• PubChem CID: 4175028

CALCULATED PROPERTIES

• Acid pKa: 3.5284758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6943908
• LogD (pH = 7.4): -3.0624807
• Log P: 0.077366866
• Molar Refractivity: 50.599 cm^3
• Polarizability: 14.724221 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.325

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%