1-(2,2-difluoroethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283742
• Molecular Formular: C6H6F2N2O2
• Molecular Mass: 176.1208464
• Monoisotopic Mass: 176.03973388
• SMILES: c1(cn(nc1)CC(F)F)C(=O)O
• Canonical SMILES: FC(Cn1ncc(c1)C(=O)O)F
• InChI: InChI=1S/C6H6F2N2O2/c7-5(8)3-10-2-4(1-9-10)6(11)12/h1-2,5H,3H2,(H,11,12)
• InChIKey: MJXAOXMNTADKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoroethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2,2-difluoroethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2,2-difluoroethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08696527
• PubChem SID: 180669273
• PubChem CID: 19622816

CALCULATED PROPERTIES

• Acid pKa: 3.4260018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5428759
• LogD (pH = 7.4): -2.87259
• Log P: 0.52502453
• Molar Refractivity: 46.778 cm^3
• Polarizability: 12.943614 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.836

Product Information

• Purity: 95%