N-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide

• ChemBase ID: 222639
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O5/c1-25-21-14-9-18(28-3)17(27-2)8-13(14)7-15(21)20(24-25)22(26)23-10-12-4-5-16-19(6-12)30-11-29-16/h4-6,8-9H,7,10-11H2,1-3H3,(H,23,26)
• InChIKey: YLXVYJIVBQDQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-carboxamide

Database IDs

• PubChem SID: 164278549
• PubChem CID: 39378327

CALCULATED PROPERTIES

• Acid pKa: 7.759852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.57703
• LogD (pH = 7.4): 2.4221253
• Log P: 2.5794113
• Molar Refractivity: 120.5633 cm^3
• Polarizability: 42.655067 Å^3
• Polar Surface Area: 83.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds