methyl 9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,8H,9H-pyrazolo[3,2-b]quinazoline-3-carboxylate

• ChemBase ID: 223950
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c12n(ncc1C(=O)OC)C(C1=C(N2)CCCC1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1C2=C(CCCC2=O)Nc2n1ncc2C(=O)OC
• InChI: InChI=1S/C19H19N3O4/c1-25-12-8-6-11(7-9-12)17-16-14(4-3-5-15(16)23)21-18-13(19(24)26-2)10-20-22(17)18/h6-10,17,21H,3-5H2,1-2H3
• InChIKey: IRMRLTWRWKBASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,8H,9H-pyrazolo[3,2-b]quinazoline-3-carboxylate
• IUPAC Traditional name: methyl 9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,9H-pyrazolo[3,2-b]quinazoline-3-carboxylate

Database IDs

• PubChem SID: 164279860
• PubChem CID: 49652610

CALCULATED PROPERTIES

• Acid pKa: 11.18493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5240989
• LogD (pH = 7.4): 2.5240507
• Log P: 2.5241187
• Molar Refractivity: 108.176 cm^3
• Polarizability: 36.105843 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds