3-bromo-1-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 165146
• Molecular Formular: C19H14BrClN6O2
• Molecular Mass: 473.71046
• Monoisotopic Mass: 472.0050134
• SMILES: c1(cc(n(n1)c1ncccc1Cl)C(=O)Nc1c(cc(cc1C)C#N)C(=O)NC)Br
• Canonical SMILES: N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br
• InChI: InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)
• InChIKey: DVBUIBGJRQBEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide
• Synonyms: 3-Bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[(methylamino)carbonyl]phenyl]-1H-pyrazole-5-carboxamide; 3-Bromo-1-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-[N-methylcarbamoyl]phenyl]-1H-pyrazole-5-carboxamide; Cyazypyr; DPX-HGW 86; HGW 86; SYN 545377; Cyantraniliprole

Database IDs

• CAS Number: 736994-63-1
• PubChem SID: 162259279
• PubChem CID: 11578610

CALCULATED PROPERTIES

• Acid pKa: 9.725896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1198635
• LogD (pH = 7.4): 4.117945
• Log P: 4.119889
• Molar Refractivity: 115.995 cm^3
• Polarizability: 41.642498 Å^3
• Polar Surface Area: 112.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C987580

Cyantraniliprole is used as an insecticide and/or acaricide.

REFERENCES

• Abbott, W., et al.: J. Econ. Entomol., 18, 265 (1925)
• Ali, A., et al.: Environ. Entomol., 19, 1066 (1925)