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

• ChemBase ID: 280218
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: C1(=C(NC(C1=O)CCCC)N)C(=O)N
• Canonical SMILES: CCCCC1NC(=C(C1=O)C(=O)N)N
• InChI: InChI=1S/C9H15N3O2/c1-2-3-4-5-7(13)6(9(11)14)8(10)12-5/h5,12H,2-4,10H2,1H3,(H2,11,14)
• InChIKey: PFXVHYKDGROTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702230
• PubChem SID: 180665749
• PubChem CID: 16228869

CALCULATED PROPERTIES

• Acid pKa: 5.4802766
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14113367
• LogD (pH = 7.4): -1.7298241
• Log P: 0.17051394
• Molar Refractivity: 61.7456 cm^3
• Polarizability: 19.9345 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%