3,4-dimethyl-1-phenyl-1H,3aH,9bH-pyrazolo[4,3-c]quinolin-5-ium-5-olate

• ChemBase ID: 83420
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: [N+]1(=C(C2C(=NN(C2c2ccccc12)c1ccccc1)C)C)[O-]
• Canonical SMILES: [O-][N+]1=C(C)C2C(=NN(C2c2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O/c1-12-17-13(2)21(22)16-11-7-6-10-15(16)18(17)20(19-12)14-8-4-3-5-9-14/h3-11,17-18H,1-2H3
• InChIKey: BWMMOELXELJKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1-phenyl-1H,3aH,9bH-pyrazolo[4,3-c]quinolin-5-ium-5-olate
• IUPAC Traditional name: 3,4-dimethyl-1-phenyl-3aH,9bH-pyrazolo[4,3-c]quinolin-5-ium-5-olate
• Synonyms: 3,4-dimethyl-1-phenyl-3a,9b-dihydro-1H-pyrazolo[4,3-c]quinolin-5-ium-5-olate

Database IDs

• MDL Number: MFCD00100686
• PubChem SID: 162070538
• PubChem CID: 2780266

CALCULATED PROPERTIES

• Acid pKa: 17.70883
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6352055
• LogD (pH = 7.4): 3.6589265
• Log P: 3.6592374
• Molar Refractivity: 106.5349 cm^3
• Polarizability: 32.549282 Å^3
• Polar Surface Area: 44.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true