3-chloro-6-{2-[(4-methyl-1H-imidazol-5-yl)methylidene]hydrazin-1-yl}pyridazine

• ChemBase ID: 79422
• Molecular Formular: C9H9ClN6
• Molecular Mass: 236.66096
• Monoisotopic Mass: 236.057722
• SMILES: n1c[nH]c(c1C)/C=N/Nc1ccc(nn1)Cl
• Canonical SMILES: Clc1ccc(nn1)N/N=C/c1[nH]cnc1C
• InChI: InChI=1S/C9H9ClN6/c1-6-7(12-5-11-6)4-13-15-9-3-2-8(10)14-16-9/h2-5H,1H3,(H,11,12)(H,15,16)
• InChIKey: CQQUBSLJCRPTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-{2-[(4-methyl-1H-imidazol-5-yl)methylidene]hydrazin-1-yl}pyridazine
• IUPAC Traditional name: 3-chloro-6-{2-[(5-methyl-3H-imidazol-4-yl)methylidene]hydrazin-1-yl}pyridazine
• Synonyms: 4-methyl-1H-imidazole-5-carboxaldehyde 5-(6-chloropyridazin-3-yl)hydrazone

Database IDs

• MDL Number: MFCD00102604
• PubChem SID: 162044185
• PubChem CID: 6285308

CALCULATED PROPERTIES

• Acid pKa: 11.996126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5174744
• LogD (pH = 7.4): 0.9418422
• Log P: 0.954751
• Molar Refractivity: 65.6895 cm^3
• Polarizability: 22.429766 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true