2-phenyl-2H,4H,5H-pyrazolo[3,4-c]quinolin-4-one

• ChemBase ID: 250013
• Molecular Formular: C16H11N3O
• Molecular Mass: 261.27804
• Monoisotopic Mass: 261.09021199
• SMILES: c12c(cn(n1)c1ccccc1)c1c([nH]c2=O)cccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c2c1nn(c2)c1ccccc1
• InChI: InChI=1S/C16H11N3O/c20-16-15-13(12-8-4-5-9-14(12)17-16)10-19(18-15)11-6-2-1-3-7-11/h1-10H,(H,17,20)
• InChIKey: ISMLHIIGSRUCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2H,4H,5H-pyrazolo[3,4-c]quinolin-4-one
• IUPAC Traditional name: 2-phenyl-5H-pyrazolo[3,4-c]quinolin-4-one
• Synonyms: 2-phenyl-2,5-dihydro-4H-pyrazolo[3,4-c]quinolin-4-one

Database IDs

• CAS Number: 109740-09-2
• MDL Number: MFCD07339082
• PubChem SID: 164305923
• PubChem CID: 4962866

CALCULATED PROPERTIES

• Acid pKa: 9.924469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2107635
• LogD (pH = 7.4): 3.2095475
• Log P: 3.210779
• Molar Refractivity: 78.6594 cm^3
• Polarizability: 30.709564 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.836

Product Information

• Purity: 95%