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

• ChemBase ID: 280211
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: C1(=C(NC(C1=O)C)N)C(=O)N
• Canonical SMILES: CC1NC(=C(C1=O)C(=O)N)N
• InChI: InChI=1S/C6H9N3O2/c1-2-4(10)3(6(8)11)5(7)9-2/h2,9H,7H2,1H3,(H2,8,11)
• InChIKey: ORBNYKBUKOTYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702224
• PubChem SID: 180665742
• PubChem CID: 16228862

CALCULATED PROPERTIES

• Acid pKa: 5.0686717
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8111727
• LogD (pH = 7.4): -3.5139947
• Log P: -1.2411457
• Molar Refractivity: 48.0196 cm^3
• Polarizability: 14.46144 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.0

Product Information

• Purity: 95%