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

• ChemBase ID: 188144
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Cc1n[nH]c(c1)C
• Canonical SMILES: COc1c2c(CCN(C2Cc2n[nH]c(c2)C)C)cc2c1OCO2
• InChI: InChI=1S/C17H21N3O3/c1-10-6-12(19-18-10)8-13-15-11(4-5-20(13)2)7-14-16(17(15)21-3)23-9-22-14/h6-7,13H,4-5,8-9H2,1-3H3,(H,18,19)
• InChIKey: KIEVUGOFGKRRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244054
• PubChem CID: 4299379

CALCULATED PROPERTIES

• Acid pKa: 15.196729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.059294E-5
• LogD (pH = 7.4): 1.652056
• Log P: 2.0265634
• Molar Refractivity: 87.4375 cm^3
• Polarizability: 33.33103 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds