2-(1-ethyl-1H-pyrazol-4-yl)-2,2-difluoroacetic acid

• ChemBase ID: 244281
• Molecular Formular: C7H8F2N2O2
• Molecular Mass: 190.1474264
• Monoisotopic Mass: 190.05538395
• SMILES: c1(C(C(=O)O)(F)F)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(C(=O)O)(F)F
• InChI: InChI=1S/C7H8F2N2O2/c1-2-11-4-5(3-10-11)7(8,9)6(12)13/h3-4H,2H2,1H3,(H,12,13)
• InChIKey: PQUDPMBGABAPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-1H-pyrazol-4-yl)-2,2-difluoroacetic acid
• IUPAC Traditional name: (1-ethylpyrazol-4-yl)difluoroacetic acid
• Synonyms: 2-(1-ethyl-1H-pyrazol-4-yl)-2,2-difluoroacetic acid

Database IDs

• MDL Number: MFCD16748881
• PubChem SID: 164300191
• PubChem CID: 62394682

CALCULATED PROPERTIES

• Acid pKa: 2.5630774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6957312
• LogD (pH = 7.4): -2.3461173
• Log P: 0.9792305
• Molar Refractivity: 51.1364 cm^3
• Polarizability: 14.724239 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.754

Product Information

• Purity: 95%