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

• ChemBase ID: 115026
• Molecular Formular: C10H7FN2O3
• Molecular Mass: 222.1725832
• Monoisotopic Mass: 222.04407031
• SMILES: N1(C(=O)C(C=N1)C(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)C1C=NN(C1=O)c1ccccc1F
• InChI: InChI=1S/C10H7FN2O3/c11-7-3-1-2-4-8(7)13-9(14)6(5-12-13)10(15)16/h1-6H,(H,15,16)
• InChIKey: HNSQHONMGXNLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652822
• PubChem SID: 162099850
• PubChem CID: 45496347

CALCULATED PROPERTIES

• Acid pKa: 3.3155203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2522771
• LogD (pH = 7.4): -2.5069265
• Log P: 0.9158397
• Molar Refractivity: 51.5241 cm^3
• Polarizability: 19.255764 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.217

Product Information

• Purity: 95+%