2-chloro-N'-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N'-methylpyridine-3-carbohydrazide

• ChemBase ID: 79108
• Molecular Formular: C12H11Cl2N5O2
• Molecular Mass: 328.15404
• Monoisotopic Mass: 327.02897998
• SMILES: n1cc(c(c(=O)n1C)Cl)N(NC(=O)c1cccnc1Cl)C
• Canonical SMILES: CN(c1cnn(c(=O)c1Cl)C)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H11Cl2N5O2/c1-18(8-6-16-19(2)12(21)9(8)13)17-11(20)7-4-3-5-15-10(7)14/h3-6H,1-2H3,(H,17,20)
• InChIKey: WAFVXBAIMYCPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N'-methylpyridine-3-carbohydrazide
• IUPAC Traditional name: 2-chloro-N'-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-N'-methylpyridine-3-carbohydrazide
• Synonyms: N'3-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N'3-methyl-2-chloropyridine-3-carbohydrazide

Database IDs

• MDL Number: MFCD00117720
• PubChem SID: 162043871
• PubChem CID: 2774697

CALCULATED PROPERTIES

• Acid pKa: 11.860793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37267214
• LogD (pH = 7.4): 0.37265927
• Log P: 0.3726726
• Molar Refractivity: 81.294 cm^3
• Polarizability: 29.416065 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true