methyl 3-oxo-1H,2H,3H-pyrazolo[4,3-c]quinoline-6-carboxylate

• ChemBase ID: 124738
• Molecular Formular: C12H9N3O3
• Molecular Mass: 243.21816
• Monoisotopic Mass: 243.06439116
• SMILES: c12c([nH][nH]c1=O)c1c(c(C(=O)OC)ccc1)nc2
• Canonical SMILES: COC(=O)c1cccc2c1ncc1c2[nH][nH]c1=O
• InChI: InChI=1S/C12H9N3O3/c1-18-12(17)7-4-2-3-6-9(7)13-5-8-10(6)14-15-11(8)16/h2-5H,1H3,(H2,14,15,16)
• InChIKey: VMFTUHJOGPXLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-1H,2H,3H-pyrazolo[4,3-c]quinoline-6-carboxylate
• IUPAC Traditional name: methyl 3-oxo-1H,2H-pyrazolo[4,3-c]quinoline-6-carboxylate
• Synonyms: methyl 3-oxo-2,3-dihydro-1H-pyrazolo[4,3-c]quinoline-6-carboxylate

Database IDs

• PubChem SID: 162219091
• PubChem CID: 50877147

CALCULATED PROPERTIES

• Acid pKa: 13.278964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7639341
• LogD (pH = 7.4): 1.763974
• Log P: 1.763975
• Molar Refractivity: 64.7056 cm^3
• Polarizability: 24.621426 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true