methyl 2-({6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazol-3-yl}formamido)acetate

• ChemBase ID: 222035
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1nn(c2c1Cc1c2cc(c(c1)OC)OC)C
• InChI: InChI=1S/C17H19N3O5/c1-20-16-10-7-13(24-3)12(23-2)6-9(10)5-11(16)15(19-20)17(22)18-8-14(21)25-4/h6-7H,5,8H2,1-4H3,(H,18,22)
• InChIKey: DVLCSGSIUMHAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazol-3-yl}formamido)acetate
• IUPAC Traditional name: methyl 2-({6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazol-3-yl}formamido)acetate

Database IDs

• PubChem SID: 164277945
• PubChem CID: 39377576

CALCULATED PROPERTIES

• Acid pKa: 7.7596416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85319966
• LogD (pH = 7.4): 0.6982323
• Log P: 0.8555821
• Molar Refractivity: 101.0375 cm^3
• Polarizability: 35.078556 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