N-(5-amino-3-oxo-4-phenyl-2,3-dihydro-1H-pyrrol-1-yl)benzamide

• ChemBase ID: 229790
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: N1(C(=C(C(=O)C1)c1ccccc1)N)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NN1CC(=O)C(=C1N)c1ccccc1
• InChI: InChI=1S/C17H15N3O2/c18-16-15(12-7-3-1-4-8-12)14(21)11-20(16)19-17(22)13-9-5-2-6-10-13/h1-10H,11,18H2,(H,19,22)
• InChIKey: REICEZNXTSYTRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-3-oxo-4-phenyl-2,3-dihydro-1H-pyrrol-1-yl)benzamide
• IUPAC Traditional name: N-(2-amino-4-oxo-3-phenyl-5H-pyrrol-1-yl)benzamide
• Synonyms: N-(5-Amino-3-oxo-4-phenyl-2,3-dihydro-pyrrol-1-yl)-benzamide

Database IDs

• MDL Number: MFCD06660635
• PubChem SID: 164285700
• PubChem CID: 2986896

CALCULATED PROPERTIES

• Acid pKa: 6.158329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.877567
• LogD (pH = 7.4): 0.7080926
• Log P: 1.9639363
• Molar Refractivity: 93.6177 cm^3
• Polarizability: 31.55719 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.57

Product Information

• Purity: 95%