1-(2-fluoro-5-methylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283895
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)C(=O)O)O)F
• InChI: InChI=1S/C11H9FN2O3/c1-6-2-3-7(12)8(4-6)14-5-9(15)10(13-14)11(16)17/h2-5,15H,1H3,(H,16,17)
• InChIKey: NZTKUJCXIAFBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-methylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-fluoro-5-methylphenyl)-4-hydroxypyrazole-3-carboxylic acid
• Synonyms: 1-(2-fluoro-5-methylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11133611
• PubChem SID: 180669426
• PubChem CID: 43133858

CALCULATED PROPERTIES

• Acid pKa: 2.8421943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50098234
• LogD (pH = 7.4): -0.38636267
• Log P: 3.1050556
• Molar Refractivity: 58.5424 cm^3
• Polarizability: 21.884535 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%