N-benzyl-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide

• ChemBase ID: 222392
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-24-20-15-11-18(27-3)17(26-2)10-14(15)9-16(20)19(23-24)21(25)22-12-13-7-5-4-6-8-13/h4-8,10-11H,9,12H2,1-3H3,(H,22,25)
• InChIKey: DTNGJUYQTFQVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-carboxamide

Database IDs

• PubChem SID: 164278302
• PubChem CID: 39378047

CALCULATED PROPERTIES

• Acid pKa: 7.759852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9537966
• LogD (pH = 7.4): 2.7988918
• Log P: 2.956178
• Molar Refractivity: 114.7964 cm^3
• Polarizability: 40.179794 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds