1-(1,4-dimethyl-1H-pyrazol-3-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase ID: 209216
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12C(CC(=O)c3nn(cc3C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2nn(cc2C)C)C)cc2c1OCO2
• InChI: InChI=1S/C19H23N3O4/c1-11-9-22(3)20-17(11)14(23)8-13-16-12(5-6-21(13)2)7-15-18(19(16)24-4)26-10-25-15/h7,9,13H,5-6,8,10H2,1-4H3
• InChIKey: NZBFHWYDBZGVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dimethyl-1H-pyrazol-3-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-(1,4-dimethylpyrazol-3-yl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

Database IDs

• PubChem SID: 164265126
• PubChem CID: 4835262

CALCULATED PROPERTIES

• Acid pKa: 13.922329
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1553476
• LogD (pH = 7.4): 2.2139113
• Log P: 2.2762272
• Molar Refractivity: 107.9843 cm^3
• Polarizability: 37.096245 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds