4-(furan-3-yl)-3,7,7-trimethyl-1H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]quinolin-5-one

• ChemBase ID: 41139
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12c(C(C3=C(N1)CC(CC3=O)(C)C)c1cocc1)c(n[nH]2)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(c1ccoc1)c1c(N2)[nH]nc1C
• InChI: InChI=1S/C17H19N3O2/c1-9-13-14(10-4-5-22-8-10)15-11(18-16(13)20-19-9)6-17(2,3)7-12(15)21/h4-5,8,14H,6-7H2,1-3H3,(H2,18,19,20)
• InChIKey: YQOOTGPVAAPDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-yl)-3,7,7-trimethyl-1H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]quinolin-5-one
• IUPAC Traditional name: 4-(furan-3-yl)-3,7,7-trimethyl-1H,4H,6H,8H,9H-pyrazolo[3,4-b]quinolin-5-one
• Synonyms: 4-(3-Furyl)-3,7,7-trimethyl-1,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one

Database IDs

• MDL Number: MFCD05021860
• PubChem SID: 162045902
• PubChem CID: 5706820

CALCULATED PROPERTIES

• Acid pKa: 13.021773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7647346
• LogD (pH = 7.4): 1.7671901
• Log P: 1.7672225
• Molar Refractivity: 86.0855 cm^3
• Polarizability: 31.441305 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 298 °C; 296-298°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%