1-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 115225
• Molecular Formular: C10H7FN2O3
• Molecular Mass: 222.1725832
• Monoisotopic Mass: 222.04407031
• SMILES: n1c(c(cn1c1ccc(cc1)F)O)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C10H7FN2O3/c11-6-1-3-7(4-2-6)13-5-8(14)9(12-13)10(15)16/h1-5,14H,(H,15,16)
• InChIKey: LRCSXWYNBZPFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11133587
• PubChem SID: 162101308
• PubChem CID: 33676668

CALCULATED PROPERTIES

• Acid pKa: 2.8424227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.012243062
• LogD (pH = 7.4): -0.89973515
• Log P: 2.5916343
• Molar Refractivity: 53.5012 cm^3
• Polarizability: 20.129818 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Partition Coefficient: 1.017
• Hydrophobicity(logP): 2.612

Product Information

• Purity: 95%; 95+%