N-[3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 198311
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: c1(n(nc(c1)C)c1cc(ccc1)C)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1cccc(c1)C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H21N3O4/c1-14-5-4-6-17(9-14)26-21(11-16(3)25-26)24-22(27)13-29-18-7-8-19-15(2)10-23(28)30-20(19)12-18/h4-12H,13H2,1-3H3,(H,24,27)
• InChIKey: VMBSTRZWUKRAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164254221
• PubChem CID: 1802073

CALCULATED PROPERTIES

• Acid pKa: 12.323031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.657008
• LogD (pH = 7.4): 3.657261
• Log P: 3.6572692
• Molar Refractivity: 113.9034 cm^3
• Polarizability: 43.29241 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds