3-oxo-1H,2H,3H-pyrazolo[4,3-c]quinoline-6-carboxylic acid

• ChemBase ID: 124995
• Molecular Formular: C11H7N3O3
• Molecular Mass: 229.19158
• Monoisotopic Mass: 229.0487411
• SMILES: c12c([nH][nH]c1=O)c1c(c(C(=O)O)ccc1)nc2
• Canonical SMILES: OC(=O)c1cccc2c1ncc1c2[nH][nH]c1=O
• InChI: InChI=1S/C11H7N3O3/c15-10-7-4-12-8-5(9(7)13-14-10)2-1-3-6(8)11(16)17/h1-4H,(H,16,17)(H2,13,14,15)
• InChIKey: SUNOUPFLOIMJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219348
• PubChem CID: 9877951

CALCULATED PROPERTIES

• Acid pKa: 3.209846
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.101639
• LogD (pH = 7.4): -2.0634313
• Log P: 1.0635597
• Molar Refractivity: 59.9365 cm^3
• Polarizability: 22.541748 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true