8-methoxy-2-methyl-1H,2H,3H-pyrazolo[4,3-c]quinolin-3-one

• ChemBase ID: 124323
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c12c(c(=O)n([nH]1)C)cnc1c2cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)c1[nH]n(c(=O)c1cn2)C
• InChI: InChI=1S/C12H11N3O2/c1-15-12(16)9-6-13-10-4-3-7(17-2)5-8(10)11(9)14-15/h3-6,14H,1-2H3
• InChIKey: JYANRFCXGWKWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-methyl-1H,2H,3H-pyrazolo[4,3-c]quinolin-3-one
• IUPAC Traditional name: 8-methoxy-2-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
• Synonyms: 8-methoxy-2-methyl-1H-pyrazolo[4,3-c]quinolin-3(2H)-one

Database IDs

• PubChem SID: 162218676
• PubChem CID: 33778854

CALCULATED PROPERTIES

• Acid pKa: 14.597228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8241848
• LogD (pH = 7.4): 1.8264736
• Log P: 1.8265028
• Molar Refractivity: 64.0402 cm^3
• Polarizability: 24.532745 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true