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

• ChemBase ID: 195387
• Molecular Formular: C27H20BrN3O4
• Molecular Mass: 530.3694
• Monoisotopic Mass: 529.06371814
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)Br)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccc(cc1)Br)C)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H20BrN3O4/c1-17-13-25(31(30-17)20-9-7-19(28)8-10-20)29-26(32)16-34-21-11-12-22-23(18-5-3-2-4-6-18)15-27(33)35-24(22)14-21/h2-15H,16H2,1H3,(H,29,32)
• InChIKey: JLSGAGOCXYPSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251297
• PubChem CID: 1748857

CALCULATED PROPERTIES

• Acid pKa: 12.323054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.046143
• LogD (pH = 7.4): 5.0463963
• Log P: 5.0464044
• Molar Refractivity: 145.7557 cm^3
• Polarizability: 51.983906 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds