8-amino-1H,2H,3H-pyrazolo[4,3-c]quinolin-3-one

• ChemBase ID: 124227
• Molecular Formular: C10H8N4O
• Molecular Mass: 200.19672
• Monoisotopic Mass: 200.0698109
• SMILES: c12c([nH][nH]c1=O)c1c(nc2)ccc(c1)N
• Canonical SMILES: Nc1ccc2c(c1)c1[nH][nH]c(=O)c1cn2
• InChI: InChI=1S/C10H8N4O/c11-5-1-2-8-6(3-5)9-7(4-12-8)10(15)14-13-9/h1-4H,11H2,(H2,13,14,15)
• InChIKey: HFNQBHLJFYSGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-1H,2H,3H-pyrazolo[4,3-c]quinolin-3-one
• IUPAC Traditional name: 8-amino-1H,2H-pyrazolo[4,3-c]quinolin-3-one
• Synonyms: 8-amino-1H-pyrazolo[4,3-c]quinolin-3(2H)-one

Database IDs

• PubChem SID: 162218580
• PubChem CID: 39734350

CALCULATED PROPERTIES

• Acid pKa: 14.292016
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.92273235
• LogD (pH = 7.4): 0.9314596
• Log P: 0.9315721
• Molar Refractivity: 57.3807 cm^3
• Polarizability: 21.31108 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true