2-[3-(furan-2-yl)-1H-pyrazole-5-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 227612
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c1(cc(n[nH]1)c1occc1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C19H19N3O4/c1-24-17-8-12-5-6-22(11-13(12)9-18(17)25-2)19(23)15-10-14(20-21-15)16-4-3-7-26-16/h3-4,7-10H,5-6,11H2,1-2H3,(H,20,21)
• InChIKey: KJRBVVTYUWXRFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-1H-pyrazole-5-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[5-(furan-2-yl)-2H-pyrazole-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164283522
• PubChem CID: 37787947

CALCULATED PROPERTIES

• Acid pKa: 8.601741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0374286
• LogD (pH = 7.4): 2.0119622
• Log P: 2.0377648
• Molar Refractivity: 96.4984 cm^3
• Polarizability: 37.23333 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds