5-(hydrazinecarbonyl)-N-(4-methylphenyl)-1H-imidazole-4-carboxamide

• ChemBase ID: 10913
• Molecular Formular: C12H13N5O2
• Molecular Mass: 259.26392
• Monoisotopic Mass: 259.10692468
• SMILES: c1(nc[nH]c1C(=O)NN)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: NNC(=O)c1[nH]cnc1C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C12H13N5O2/c1-7-2-4-8(5-3-7)16-11(18)9-10(12(19)17-13)15-6-14-9/h2-6H,13H2,1H3,(H,14,15)(H,16,18)(H,17,19)
• InChIKey: MBISWCGGLARJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydrazinecarbonyl)-N-(4-methylphenyl)-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 5-(hydrazinecarbonyl)-N-(4-methylphenyl)-1H-imidazole-4-carboxamide
• Synonyms: 5-Hydrazinocarbonyl-1H-imidazole-4-carboxylic acid p-tolylamide

Database IDs

• CAS Number: 89562-41-4
• MDL Number: MFCD00655999
• PubChem SID: 160974220
• PubChem CID: 823571

CALCULATED PROPERTIES

• Acid pKa: 6.7993593
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.3005389
• LogD (pH = 7.4): -0.22980691
• Log P: 0.32009804
• Molar Refractivity: 72.6555 cm^3
• Polarizability: 25.838018 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false