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

• ChemBase ID: 227974
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c1(c2cc(C(=O)N3Cc4c(cc(c(c4)OC)OC)CC3)[nH]n2)c(nn(c1C)C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1[nH]nc(c1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H25N5O3/c1-12-20(13(2)25(3)24-12)16-10-17(23-22-16)21(27)26-7-6-14-8-18(28-4)19(29-5)9-15(14)11-26/h8-10H,6-7,11H2,1-5H3,(H,22,23)
• InChIKey: SNNGFWOKHUZNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283884
• PubChem CID: 71755093

CALCULATED PROPERTIES

• Acid pKa: 9.018911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7351522
• LogD (pH = 7.4): 1.7262315
• Log P: 1.7363096
• Molar Refractivity: 122.7521 cm^3
• Polarizability: 42.45172 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds