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

• ChemBase ID: 269136
• Molecular Formular: C6H6F2N2O2
• Molecular Mass: 176.1208464
• Monoisotopic Mass: 176.03973388
• SMILES: c1(c(n(nc1)C)C(F)F)C(=O)O
• Canonical SMILES: FC(c1n(C)ncc1C(=O)O)F
• InChI: InChI=1S/C6H6F2N2O2/c1-10-4(5(7)8)3(2-9-10)6(11)12/h2,5H,1H3,(H,11,12)
• InChIKey: CTTXMUZEFPPHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
• Synonyms: 5-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12827721
• PubChem SID: 164325046
• PubChem CID: 50989016

CALCULATED PROPERTIES

• Acid pKa: 3.3402796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7802663
• LogD (pH = 7.4): -3.0502987
• Log P: 0.36777788
• Molar Refractivity: 47.1791 cm^3
• Polarizability: 12.937527 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.156

Product Information

• Purity: 95%