2,5-dichloro-N'-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]pyridine-3-carbohydrazide

• ChemBase ID: 96737
• Molecular Formular: C12H6Cl3F3N4O
• Molecular Mass: 385.5564496
• Monoisotopic Mass: 383.95592853
• SMILES: n1c(c(cc(c1)Cl)C(F)(F)F)NNC(=O)c1cc(cnc1Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(F)(F)F)NNC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C12H6Cl3F3N4O/c13-5-1-7(9(15)19-3-5)11(23)22-21-10-8(12(16,17)18)2-6(14)4-20-10/h1-4H,(H,20,21)(H,22,23)
• InChIKey: GIURYSNTBYIDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N'-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]pyridine-3-carbohydrazide
• IUPAC Traditional name: 2,5-dichloro-N'-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]pyridine-3-carbohydrazide
• Synonyms: N'3-[5-chloro-3-(trifluoromethyl)-2-pyridyl]-2,5-dichloropyridine-3-carbohydrazide

Database IDs

• MDL Number: MFCD00833283
• PubChem SID: 162083386
• PubChem CID: 2782007

CALCULATED PROPERTIES

• Acid pKa: 10.07275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9952042
• LogD (pH = 7.4): 3.9945433
• Log P: 3.9953616
• Molar Refractivity: 82.2661 cm^3
• Polarizability: 29.436634 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true