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

• ChemBase ID: 214817
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12c(c3c(cc2CCN(C1n1nccc1)C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)n1cccn1
• InChI: InChI=1S/C15H17N3O3/c1-17-7-4-10-8-11-13(21-9-20-11)14(19-2)12(10)15(17)18-6-3-5-16-18/h3,5-6,8,15H,4,7,9H2,1-2H3
• InChIKey: DPEJRBRBESATNU-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}-1H-pyrazole
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pyrazole

Database IDs

• PubChem SID: 164270727
• PubChem CID: 12051684

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5067753
• LogD (pH = 7.4): 1.9650512
• Log P: 1.9755523
• Molar Refractivity: 87.8704 cm^3
• Polarizability: 29.809732 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