2,2-difluoro-2-(1-methyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 239394
• Molecular Formular: C6H6F2N2O2
• Molecular Mass: 176.1208464
• Monoisotopic Mass: 176.03973388
• SMILES: c1(C(C(=O)O)(F)F)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(C(=O)O)(F)F
• InChI: InChI=1S/C6H6F2N2O2/c1-10-3-4(2-9-10)6(7,8)5(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: STZXHNOPMDVSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(1-methyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: difluoro(1-methylpyrazol-4-yl)acetic acid
• Synonyms: 2,2-difluoro-2-(1-methyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD16748876
• PubChem SID: 164295304
• PubChem CID: 62394497

CALCULATED PROPERTIES

• Acid pKa: 2.381881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2001262
• LogD (pH = 7.4): -2.7100384
• Log P: 0.5632942
• Molar Refractivity: 46.3878 cm^3
• Polarizability: 12.952481 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.225

Product Information

• Purity: 95%