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

• ChemBase ID: 119986
• Molecular Formular: C11H7N3O3
• Molecular Mass: 229.19158
• Monoisotopic Mass: 229.0487411
• SMILES: c12c([nH][nH]c1=O)c1c(nc2)cc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncc1c2[nH][nH]c1=O
• InChI: InChI=1S/C11H7N3O3/c15-10-7-4-12-8-3-5(11(16)17)1-2-6(8)9(7)13-14-10/h1-4H,(H,16,17)(H2,13,14,15)
• InChIKey: GTZCYAUWGRFDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108218
• PubChem CID: 9899404

CALCULATED PROPERTIES

• Acid pKa: 3.905924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3071947
• LogD (pH = 7.4): -1.8538787
• Log P: 1.4180809
• Molar Refractivity: 59.9365 cm^3
• Polarizability: 22.538866 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true