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

• ChemBase ID: 235494
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: n1n(cc(c1C(=O)O)O)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C11H9FN2O3/c1-6-4-7(12)2-3-8(6)14-5-9(15)10(13-14)11(16)17/h2-5,15H,1H3,(H,16,17)
• InChIKey: VWFCSOSUIHOLNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11101753
• PubChem SID: 164291404
• PubChem CID: 43133838

CALCULATED PROPERTIES

• Acid pKa: 2.8424017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5011603
• LogD (pH = 7.4): -0.38631827
• Log P: 3.1050556
• Molar Refractivity: 58.5424 cm^3
• Polarizability: 21.877495 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%