4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methyl-1H-pyrazol-5-ol

• ChemBase ID: 216244
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(C2c3cc(c(cc3CCN2)OC)OC)c([nH]nc1C)O
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]nc1C
• InChI: InChI=1S/C15H19N3O3/c1-8-13(15(19)18-17-8)14-10-7-12(21-3)11(20-2)6-9(10)4-5-16-14/h6-7,14,16H,4-5H2,1-3H3,(H2,17,18,19)
• InChIKey: FTKOTUSMYJQJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-methyl-2H-pyrazol-3-ol

Database IDs

• PubChem SID: 164272154
• PubChem CID: 16406656

CALCULATED PROPERTIES

• Acid pKa: 3.601808
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.70312375
• LogD (pH = 7.4): 0.69870234
• Log P: 0.7065691
• Molar Refractivity: 79.3379 cm^3
• Polarizability: 30.384098 Å^3
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds