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

• ChemBase ID: 115029
• Molecular Formular: C10H7FN2O3
• Molecular Mass: 222.1725832
• Monoisotopic Mass: 222.04407031
• SMILES: N1(C(=O)C(C=N1)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1C=NN(C1=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN2O3/c11-6-1-3-7(4-2-6)13-9(14)8(5-12-13)10(15)16/h1-5,8H,(H,15,16)
• InChIKey: GLJNBFHEOZSYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631642
• PubChem SID: 162099808
• PubChem CID: 45496350

CALCULATED PROPERTIES

• Acid pKa: 3.2920797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2745296
• LogD (pH = 7.4): -2.511926
• Log P: 0.9158397
• Molar Refractivity: 51.5241 cm^3
• Polarizability: 19.254469 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.219

Product Information

• Purity: 95+%