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

• ChemBase ID: 11215
• Molecular Formular: C11H11N5O2
• Molecular Mass: 245.23734
• Monoisotopic Mass: 245.09127462
• SMILES: c1(nc[nH]c1C(=O)Nc1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1nc[nH]c1C(=O)Nc1ccccc1
• InChI: InChI=1S/C11H11N5O2/c12-16-11(18)9-8(13-6-14-9)10(17)15-7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)(H,15,17)(H,16,18)
• InChIKey: OPVSAFKUPCRXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydrazinecarbonyl)-N-phenyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 5-(hydrazinecarbonyl)-N-phenyl-3H-imidazole-4-carboxamide
• Synonyms: 5-Hydrazinocarbonyl-3H-imidazole-4-carboxylic acid phenylamide

Database IDs

• CAS Number: 89562-40-3
• MDL Number: MFCD01191877
• PubChem SID: 160974522
• PubChem CID: 564870

CALCULATED PROPERTIES

• Acid pKa: 5.919583
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.3171229
• LogD (pH = 7.4): -1.077316
• Log P: -0.19332334
• Molar Refractivity: 67.6143 cm^3
• Polarizability: 24.081944 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