5-[(4-fluorophenyl)methyl]-3-oxo-2-phenyl-2H,3H,5H-pyrazolo[4,3-c]pyridine-7-carboxylic acid

• ChemBase ID: 115604
• Molecular Formular: C20H14FN3O3
• Molecular Mass: 363.3418632
• Monoisotopic Mass: 363.10191954
• SMILES: c12c(c(cn(c2)Cc2ccc(F)cc2)C(=O)O)nn(c1=O)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1cc(C(=O)O)c2c(c1)c(=O)n(n2)c1ccccc1
• InChI: InChI=1S/C20H14FN3O3/c21-14-8-6-13(7-9-14)10-23-11-16-18(17(12-23)20(26)27)22-24(19(16)25)15-4-2-1-3-5-15/h1-9,11-12H,10H2,(H,26,27)
• InChIKey: ZIHANLUQXWXRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-3-oxo-2-phenyl-2H,3H,5H-pyrazolo[4,3-c]pyridine-7-carboxylic acid
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylic acid
• Synonyms: 5-(4-fluorobenzyl)-3-oxo-2-phenyl-3,5-dihydro-2H-pyrazolo[4,3-c]pyridine-7-carboxylic acid

Database IDs

• MDL Number: MFCD11986693
• PubChem SID: 162101404
• PubChem CID: 33677931

CALCULATED PROPERTIES

• Acid pKa: 3.9683475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6866602
• LogD (pH = 7.4): 0.04965466
• Log P: 3.226653
• Molar Refractivity: 96.8423 cm^3
• Polarizability: 35.97673 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.817

Product Information

• Purity: 95+%