5-methoxy-1-methyl-1H,4H,9H-pyrazolo[4,3-b]quinolin-9-one

• ChemBase ID: 180733
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c12c([nH]c3c(c1=O)cccc3OC)cnn2C
• Canonical SMILES: COc1cccc2c1[nH]c1cnn(c1c2=O)C
• InChI: InChI=1S/C12H11N3O2/c1-15-11-8(6-13-15)14-10-7(12(11)16)4-3-5-9(10)17-2/h3-6H,1-2H3,(H,14,16)
• InChIKey: CVSXUHASXZCSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-1H,4H,9H-pyrazolo[4,3-b]quinolin-9-one
• IUPAC Traditional name: 5-methoxy-1-methyl-4H-pyrazolo[4,3-b]quinolin-9-one

Database IDs

• PubChem SID: 164236643
• PubChem CID: 749506

CALCULATED PROPERTIES

• Acid pKa: 12.572182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3894687
• LogD (pH = 7.4): 2.3894658
• Log P: 2.3894687
• Molar Refractivity: 74.3058 cm^3
• Polarizability: 23.492346 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds