methyl 3-{N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-methylhydrazinecarbonyl}pyridine-4-carboxylate

• ChemBase ID: 100664
• Molecular Formular: C15H12ClF3N4O3
• Molecular Mass: 388.7289896
• Monoisotopic Mass: 388.0550026
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N(C)NC(=O)c1c(ccnc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccncc1C(=O)NN(c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C15H12ClF3N4O3/c1-23(12-11(16)5-8(6-21-12)15(17,18)19)22-13(24)10-7-20-4-3-9(10)14(25)26-2/h3-7H,1-2H3,(H,22,24)
• InChIKey: TYGQFLGGFSNJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-methylhydrazinecarbonyl}pyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-{N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-methylhydrazinecarbonyl}pyridine-4-carboxylate
• Synonyms: Methyl 3-{[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methylhydrazino]carbonyl}isonicotinate

Database IDs

• MDL Number: MFCD00975038
• PubChem SID: 162086576
• PubChem CID: 2775345

CALCULATED PROPERTIES

• Acid pKa: 10.915003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6173196
• LogD (pH = 7.4): 2.6173685
• Log P: 2.6174881
• Molar Refractivity: 97.4258 cm^3
• Polarizability: 31.716776 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C
• Boiling Point: 168-170°C

Safety Information

• Storage Warning: Irritant