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

• ChemBase ID: 265615
• Molecular Formular: C10H7FN2O3
• Molecular Mass: 222.1725832
• Monoisotopic Mass: 222.04407031
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C10H7FN2O3/c11-6-3-1-2-4-7(6)13-5-8(14)9(12-13)10(15)16/h1-5,14H,(H,15,16)
• InChIKey: LMPBFXBZBGSBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11133585
• PubChem SID: 164321525
• PubChem CID: 43133826

CALCULATED PROPERTIES

• Acid pKa: 2.842195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.012438513
• LogD (pH = 7.4): -0.8997838
• Log P: 2.5916343
• Molar Refractivity: 53.5012 cm^3
• Polarizability: 20.136936 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.612

Product Information

• Purity: 95%