1H-Pyrazole, 5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)-

Base Information

• Chemical Name: 1H-Pyrazole, 5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)-
• CAS No.: 515845-19-9
• Molecular Formula: C17H13F3N2O
• Molecular Weight: 318.298
• DSSTox Substance ID: DTXSID10438012
• Nikkaji Number: J3.205.257F
• Wikidata: Q82253617
• Mol file: 515845-19-9.mol

Synonyms:515845-19-9;5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole;1H-Pyrazole, 5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)-;DTXSID10438012;BDKHUWDCBCQXKG-UHFFFAOYSA-N;1-Phenyl-3-trifluoromethyl-5-(4-methoxyphenyl)-1H-pyrazole

Chemical Property of 1H-Pyrazole, 5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)-

Chemical Property:

• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 318.09799753
• Heavy Atom Count: 23
• Complexity: 377

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=NN2C3=CC=CC=C3)C(F)(F)F

Technology Process of 1H-Pyrazole, 5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)-

There total 9 articles about 1H-Pyrazole, 5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-one (89965-74-2) + phenylhydrazine (100-63-0) → 5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole (515845-19-9)

Guidance literature:

With silver trifluoromethanesulfonate; In chloroform; at 20 ℃; for 1h; regioselective reaction; Sealed tube;

DOI:10.1002/ejoc.201800208

Reference yield: 97.0%

phenylhydrazine hydrochloride (59-88-1) + 1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-one (89965-74-2) → 5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole (515845-19-9)

Guidance literature:

phenylhydrazine hydrochloride; With 1,8-diazabicyclo[5.4.0]undec-7-ene;

1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-one; for 24h; regioselective reaction;

DOI:10.1021/acs.joc.7b00774

Reference yield: 92.0%

4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione (15191-68-1) + phenylhydrazine hydrochloride (59-88-1) → 5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole (515845-19-9)

Guidance literature:

In ethanol; for 24h; Heating;

DOI:10.1016/j.bmc.2003.07.005

upstream raw materials:

4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione

phenylhydrazine

phenylhydrazine hydrochloride

1-(4-methoxyphenyl)ethanone

Downstream raw materials:

(E)-tert-butyl 3-(5-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)acrylate