methyl 4-{6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-amido}benzoate

• ChemBase ID: 222736
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: c1(c2c(n(n1)C)c1c(C2)cc(c(c1)OC)OC)C(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)c1nn(c2c1Cc1c2cc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H21N3O5/c1-25-20-15-11-18(29-3)17(28-2)10-13(15)9-16(20)19(24-25)21(26)23-14-7-5-12(6-8-14)22(27)30-4/h5-8,10-11H,9H2,1-4H3,(H,23,26)
• InChIKey: LNYNWEXKUHGCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-amido}benzoate
• IUPAC Traditional name: methyl 4-{6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-amido}benzoate

Database IDs

• PubChem SID: 164278646
• PubChem CID: 39378453

CALCULATED PROPERTIES

• Acid pKa: 6.3633833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1970212
• LogD (pH = 7.4): 2.1797202
• Log P: 3.2527502
• Molar Refractivity: 123.7675 cm^3
• Polarizability: 42.951332 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds