5-fluoro-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 100257
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: n1cc(c(n1c1ccccc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1F)c1ccccc1
• InChI: InChI=1S/C10H7FN2O2/c11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7/h1-6H,(H,14,15)
• InChIKey: LKZKSONDELVYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-fluoro-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 5-Fluoro-1-phenylpyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01862045
• PubChem SID: 162086288
• PubChem CID: 2774738

CALCULATED PROPERTIES

• Acid pKa: 4.2050486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43403685
• LogD (pH = 7.4): -1.282017
• Log P: 1.7481133
• Molar Refractivity: 51.8468 cm^3
• Polarizability: 19.455416 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant