3,7,7-trimethyl-4-phenyl-1H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]quinolin-5-one

• ChemBase ID: 41136
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c12c(C(C3=C(N1)CC(CC3=O)(C)C)c1ccccc1)c(n[nH]2)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(c1ccccc1)c1c(N2)[nH]nc1C
• InChI: InChI=1S/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)
• InChIKey: FFFWFAUFYUNHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,7-trimethyl-4-phenyl-1H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]quinolin-5-one
• IUPAC Traditional name: 3,7,7-trimethyl-4-phenyl-1H,4H,6H,8H,9H-pyrazolo[3,4-b]quinolin-5-one
• Synonyms: 3,7,7-Trimethyl-4-phenyl-1,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one

Database IDs

• MDL Number: MFCD03448178
• PubChem SID: 162045899
• PubChem CID: 5706819

CALCULATED PROPERTIES

• Acid pKa: 13.024147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6244867
• LogD (pH = 7.4): 2.6269445
• Log P: 2.626977
• Molar Refractivity: 93.5721 cm^3
• Polarizability: 34.570366 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 352 - 353 °C; 352-353°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%