2-amino-5-benzyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase ID: 280226
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: C1(=C(NC(C1=O)Cc1ccccc1)N)C(=O)N
• Canonical SMILES: NC1=C(C(=O)N)C(=O)C(N1)Cc1ccccc1
• InChI: InChI=1S/C12H13N3O2/c13-11-9(12(14)17)10(16)8(15-11)6-7-4-2-1-3-5-7/h1-5,8,15H,6,13H2,(H2,14,17)
• InChIKey: BGLDSJJEUJLRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-benzyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 2-amino-5-benzyl-4-oxo-1,5-dihydropyrrole-3-carboxamide
• Synonyms: 2-amino-5-benzyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide

Database IDs

• MDL Number: MFCD09702238
• PubChem SID: 180665757
• PubChem CID: 16228877

CALCULATED PROPERTIES

• Acid pKa: 5.164064
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.08694642
• LogD (pH = 7.4): -1.7739888
• Log P: 0.4151806
• Molar Refractivity: 72.6386 cm^3
• Polarizability: 23.9731 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.418

Product Information

• Purity: 95%