3-chloro-6-{4-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}pyridazine

• ChemBase ID: 78954
• Molecular Formular: C16H13Cl3N4
• Molecular Mass: 367.66022
• Monoisotopic Mass: 366.02057948
• SMILES: n1(c2ccc(nn2)Cl)nc(C)c(c1C)Cc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1ccc(nn1)n1nc(c(c1C)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C16H13Cl3N4/c1-9-11(8-12-13(17)4-3-5-14(12)18)10(2)23(22-9)16-7-6-15(19)20-21-16/h3-7H,8H2,1-2H3
• InChIKey: ZRHXTMOYXAFFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-{4-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}pyridazine
• IUPAC Traditional name: 3-chloro-6-{4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl}pyridazine
• Synonyms: 3-chloro-6-[4-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]pyridazine

Database IDs

• MDL Number: MFCD00112261
• PubChem SID: 162043717
• PubChem CID: 6409783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.910474
• LogD (pH = 7.4): 4.911108
• Log P: 4.911116
• Molar Refractivity: 97.3937 cm^3
• Polarizability: 35.576168 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true