2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carbohydrazide

• ChemBase ID: 37098
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: n1cccc(c1C1=NC(C(=O)N1)(C)C(C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cccnc1C1=NC(C(=O)N1)(C)C(C)C
• InChI: InChI=1S/C13H17N5O2/c1-7(2)13(3)12(20)16-10(17-13)9-8(11(19)18-14)5-4-6-15-9/h4-7H,14H2,1-3H3,(H,18,19)(H,16,17,20)
• InChIKey: PILSYCKYRLTXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carbohydrazide
• IUPAC Traditional name: 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carbohydrazide
• Synonyms: 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinohydrazide

Database IDs

• MDL Number: MFCD00233481
• PubChem SID: 161000405
• PubChem CID: 2783925

CALCULATED PROPERTIES

• Acid pKa: 12.480502
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.36079514
• LogD (pH = 7.4): 0.36151642
• Log P: 0.36152887
• Molar Refractivity: 74.3334 cm^3
• Polarizability: 27.825558 Å^3
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false