propan-2-yl 5-[4-bromo-1-(2H3)methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate

• ChemBase ID: 169020
• Molecular Formular: C15H12BrClF4N2O2
• Molecular Mass: 443.6185928
• Monoisotopic Mass: 441.97068019
• SMILES: c1c(c(cc(c1C(=O)OC(C)C)Cl)F)c1nn(c(c1Br)C(F)(F)F)C
• Canonical SMILES: CC(OC(=O)c1cc(c(cc1Cl)F)c1nn(c(c1Br)C(F)(F)F)C)C
• InChI: InChI=1S/C15H12BrClF4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3
• InChIKey: FKLQIONHGSFYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-[4-bromo-1-(^2H₃)methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate
• IUPAC Traditional name: isopropyl 5-[4-bromo-1-(^2H₃)methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
• Synonyms: 5-[4-Bromo-1-(methyl-d3)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluoro- benzoic Acid 1-Methylethyl Ester; Isopropyl 5-[4-bromo-1-(methyl-d3)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate; Isopropazol-d3; JV 485-d3; MON 48500-d3; Twin-Agro-d3; Fluazolate-d3

Database IDs

• CAS Number: 1189932-72-6
• PubChem SID: 162263152
• PubChem CID: 46781592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5243864
• LogD (pH = 7.4): 5.52439
• Log P: 5.52439
• Molar Refractivity: 99.4135 cm^3
• Polarizability: 33.960007 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F407502

A labelled active ingredient formulation to prepare agrochemicals and drugs in amorphous form.

REFERENCES

• Blair, A.M., et al.: J. Agr. Sci., 139, 385 (2002)