5-(difluoromethyl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282925
• Molecular Formular: C7H8F2N2O2
• Molecular Mass: 190.1474264
• Monoisotopic Mass: 190.05538395
• SMILES: c1(c(c(nn1C)C)C(=O)O)C(F)F
• Canonical SMILES: FC(c1n(C)nc(c1C(=O)O)C)F
• InChI: InChI=1S/C7H8F2N2O2/c1-3-4(7(12)13)5(6(8)9)11(2)10-3/h6H,1-2H3,(H,12,13)
• InChIKey: HCSHSDMDFVTYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(difluoromethyl)-1,3-dimethylpyrazole-4-carboxylic acid
• Synonyms: 5-(difluoromethyl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22196671
• PubChem SID: 180668456
• PubChem CID: 72127191

CALCULATED PROPERTIES

• Acid pKa: 3.181065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8531396
• LogD (pH = 7.4): -2.9593363
• Log P: 0.309188
• Molar Refractivity: 51.7706 cm^3
• Polarizability: 14.640902 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.125

Product Information

• Purity: 95%