2-methyl-3-oxo-1H,2H,3H-pyrazolo[4,3-c]quinoline-7-carboxylic acid

• ChemBase ID: 119987
• Molecular Formular: C12H9N3O3
• Molecular Mass: 243.21816
• Monoisotopic Mass: 243.06439116
• SMILES: c12c([nH]n(c1=O)C)c1c(nc2)cc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncc1c2[nH]n(c1=O)C
• InChI: InChI=1S/C12H9N3O3/c1-15-11(16)8-5-13-9-4-6(12(17)18)2-3-7(9)10(8)14-15/h2-5,14H,1H3,(H,17,18)
• InChIKey: YTLZJYQVDMEIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxo-1H,2H,3H-pyrazolo[4,3-c]quinoline-7-carboxylic acid
• IUPAC Traditional name: 2-methyl-3-oxo-1H-pyrazolo[4,3-c]quinoline-7-carboxylic acid
• Synonyms: 2-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[4,3-c]quinoline-7-carboxylic acid

Database IDs

• PubChem SID: 162108219
• PubChem CID: 43839922

CALCULATED PROPERTIES

• Acid pKa: 3.8946097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.084142305
• LogD (pH = 7.4): -1.6305969
• Log P: 1.641757
• Molar Refractivity: 64.8332 cm^3
• Polarizability: 24.371546 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true