1-(2,4-difluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 279349
• Molecular Formular: C10H6F2N2O3
• Molecular Mass: 240.1630464
• Monoisotopic Mass: 240.0346485
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C10H6F2N2O3/c11-5-1-2-7(6(12)3-5)14-4-8(15)9(13-14)10(16)17/h1-4,15H,(H,16,17)
• InChIKey: VNRMGIYUWUEYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-4-hydroxypyrazole-3-carboxylic acid
• Synonyms: 1-(2,4-difluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11133577
• PubChem SID: 164335259
• PubChem CID: 43133814

CALCULATED PROPERTIES

• Acid pKa: 2.8421948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13026325
• LogD (pH = 7.4): -0.7570819
• Log P: 2.7343361
• Molar Refractivity: 53.7176 cm^3
• Polarizability: 19.957937 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%