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

• ChemBase ID: 169019
• 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-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate
• IUPAC Traditional name: isopropazol
• Synonyms: 5-[4-Bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluoro- benzoic Acid 1-Methylethyl Ester; Isopropyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate; Isopropazol; JV 485; MON 48500; Twin-Agro; Fluazolate

Database IDs

• CAS Number: 174514-07-9
• PubChem SID: 162263151
• PubChem CID: 3083545

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: 33.890175 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F407500

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

REFERENCES

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