2-amino-5-(1H-imidazol-4-ylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase ID: 280225
• Molecular Formular: C9H11N5O2
• Molecular Mass: 221.21594
• Monoisotopic Mass: 221.09127462
• SMILES: C1(=C(NC(C1=O)Cc1nc[nH]c1)N)C(=O)N
• Canonical SMILES: NC1=C(C(=O)N)C(=O)C(N1)Cc1c[nH]cn1
• InChI: InChI=1S/C9H11N5O2/c10-8-6(9(11)16)7(15)5(14-8)1-4-2-12-3-13-4/h2-3,5,14H,1,10H2,(H2,11,16)(H,12,13)
• InChIKey: RPKOHRPUHSXWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702237
• PubChem SID: 180665756
• PubChem CID: 16228876

CALCULATED PROPERTIES

• Acid pKa: 1.6181101
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.0886655
• LogD (pH = 7.4): -4.787943
• Log P: -3.2137017
• Molar Refractivity: 65.0156 cm^3
• Polarizability: 20.87836 Å^3
• Polar Surface Area: 126.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.983

Product Information

• Purity: 95%