3-oxo-1H,2H,3H-pyrazolo[4,3-c]quinoline-8-carboxylic acid

• ChemBase ID: 123055
• Molecular Formular: C11H7N3O3
• Molecular Mass: 229.19158
• Monoisotopic Mass: 229.0487411
• SMILES: c12c(c(=O)[nH][nH]1)cnc1c2cc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1[nH][nH]c(=O)c1cn2
• InChI: InChI=1S/C11H7N3O3/c15-10-7-4-12-8-2-1-5(11(16)17)3-6(8)9(7)13-14-10/h1-4H,(H,16,17)(H2,13,14,15)
• InChIKey: ZLAWGVLKFZTCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-1H,2H,3H-pyrazolo[4,3-c]quinoline-8-carboxylic acid
• IUPAC Traditional name: 3-oxo-1H,2H-pyrazolo[4,3-c]quinoline-8-carboxylic acid
• Synonyms: 3-oxo-2,3-dihydro-1H-pyrazolo[4,3-c]quinoline-8-carboxylic acid

Database IDs

• PubChem SID: 162217408
• PubChem CID: 24220865

CALCULATED PROPERTIES

• Acid pKa: 4.1574435
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.0072460826
• LogD (pH = 7.4): -1.6875644
• Log P: 1.1952889
• Molar Refractivity: 59.9365 cm^3
• Polarizability: 22.536774 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds