1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 215268
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1(C2c3c(c4c(cc3CCN2C)OCO4)OC)nc(cc1C)C
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)n1nc(cc1C)C
• InChI: InChI=1S/C17H21N3O3/c1-10-7-11(2)20(18-10)17-14-12(5-6-19(17)3)8-13-15(16(14)21-4)23-9-22-13/h7-8,17H,5-6,9H2,1-4H3
• InChIKey: JQQASTAMFOAACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5-dimethylpyrazole

Database IDs

• PubChem SID: 164271178
• PubChem CID: 16405880

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.618234
• LogD (pH = 7.4): 2.2857604
• Log P: 2.3064837
• Molar Refractivity: 97.6116 cm^3
• Polarizability: 33.32702 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds