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

• ChemBase ID: 115097
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: N1(C(=O)C(C=N1)C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1C=NN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2O3/c12-8-3-1-7(2-4-8)6-14-10(15)9(5-13-14)11(16)17/h1-5,9H,6H2,(H,16,17)
• InChIKey: SZVMEGRIHGHOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631643
• PubChem SID: 162100311
• PubChem CID: 49657805

CALCULATED PROPERTIES

• Acid pKa: 3.4099407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0959853
• LogD (pH = 7.4): -2.4180956
• Log P: 0.98235434
• Molar Refractivity: 56.3591 cm^3
• Polarizability: 21.081694 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.353

Product Information

• Purity: 95+%