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

• ChemBase ID: 222495
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)OC
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)OC
• InChI: InChI=1S/C15H16N2O4/c1-17-14-9-7-12(20-3)11(19-2)6-8(9)5-10(14)13(16-17)15(18)21-4/h6-7H,5H2,1-4H3
• InChIKey: YQYVXGDXUVUPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278405
• PubChem CID: 39378155

CALCULATED PROPERTIES

• Acid pKa: 8.221041
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9600407
• LogD (pH = 7.4): 1.8998164
• Log P: 1.9608654
• Molar Refractivity: 88.234 cm^3
• Polarizability: 30.346087 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds