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

• ChemBase ID: 222506
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: c1(c2c(n(n1)C)c1c(C2)cc(c(c1)OC)OC)C(=O)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H19N3O5/c1-24-19-14-10-17(29-3)16(28-2)9-12(14)8-15(19)18(23-24)20(25)22-13-6-4-5-11(7-13)21(26)27/h4-7,9-10H,8H2,1-3H3,(H,22,25)(H,26,27)
• InChIKey: XZEWMTYORVJQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278416
• PubChem CID: 39378170

CALCULATED PROPERTIES

• Acid pKa: 3.9165547
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2628821
• LogD (pH = 7.4): -1.370123
• Log P: 2.906856
• Molar Refractivity: 118.9984 cm^3
• Polarizability: 40.863564 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds