1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 115018
• Molecular Formular: C10H7FN2O3
• Molecular Mass: 222.1725832
• Monoisotopic Mass: 222.04407031
• SMILES: c1([nH]n(c(=O)c1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1[nH]c(cc1=O)C(=O)O
• InChI: InChI=1S/C10H7FN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,12H,(H,15,16)
• InChIKey: VJEBXHBTKLPUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-oxo-2H-pyrazole-3-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16652819
• PubChem SID: 162101288
• PubChem CID: 21520729

CALCULATED PROPERTIES

• Acid pKa: 2.6974208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4652337
• LogD (pH = 7.4): -1.6266395
• Log P: 0.8451335
• Molar Refractivity: 63.8376 cm^3
• Polarizability: 19.410759 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.448

Product Information

• Purity: 95+%