3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 242856
• Molecular Formular: C6H6F2N2O2
• Molecular Mass: 176.1208464
• Monoisotopic Mass: 176.03973388
• SMILES: c1(c(nn(c1)C)C(F)F)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)C(=O)O)C(F)F
• InChI: InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)
• InChIKey: RLOHOBNEYHBZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
• Synonyms: 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11865267
• PubChem SID: 164298766
• PubChem CID: 18983008

CALCULATED PROPERTIES

• Acid pKa: 3.3360658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5441595
• LogD (pH = 7.4): -2.8135502
• Log P: 0.60473293
• Molar Refractivity: 46.9479 cm^3
• Polarizability: 12.937912 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.156

Product Information

• Purity: 95%