3-chloro-6-{2-[(2-methyl-1H-imidazol-4-yl)methylidene]hydrazin-1-yl}pyridazine

• ChemBase ID: 79421
• Molecular Formular: C9H9ClN6
• Molecular Mass: 236.66096
• Monoisotopic Mass: 236.057722
• SMILES: n1c([nH]cc1/C=N/Nc1ccc(nn1)Cl)C
• Canonical SMILES: Clc1ccc(nn1)N/N=C/c1c[nH]c(n1)C
• InChI: InChI=1S/C9H9ClN6/c1-6-11-4-7(13-6)5-12-15-9-3-2-8(10)14-16-9/h2-5H,1H3,(H,11,13)(H,15,16)
• InChIKey: ZGKQEWRMEJRDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-{2-[(2-methyl-1H-imidazol-4-yl)methylidene]hydrazin-1-yl}pyridazine
• IUPAC Traditional name: 3-chloro-6-{2-[(2-methyl-1H-imidazol-4-yl)methylidene]hydrazin-1-yl}pyridazine
• Synonyms: 2-methyl-1H-imidazole-4-carboxaldehyde 4-(6-chloropyridazin-3-yl)hydrazone

Database IDs

• MDL Number: MFCD00102602
• PubChem SID: 162044184
• PubChem CID: 71299277

CALCULATED PROPERTIES

• Log P: 1.7009876
• Molar Refractivity: 65.276 cm^3
• Polarizability: 22.430487 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.7978115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0208174
• LogD (pH = 7.4): 1.6739799