1-(4-Methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 1-(4-Methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
• CAS No.: 218631-48-2
• Molecular Formula: C12H9 F3 N2 O3
• Molecular Weight: 286.21
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID90457362
• Wikidata: Q82280194
• Mol file: 218631-48-2.mol

Synonyms:218631-48-2;1-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID;2-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic Acid;1-(4-Methoxyphenyl)-3-(trifluoromethyl)--1H-pyrazole-5-carboxylic acid;VT1213;SCHEMBL1096199;DTXSID90457362;MFCD08236832;AB44131;KS-9143;CS-0530936;A1-21546;2-(4-Methoxyphenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid;3-Trifluoromethyl-1-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid;2-(4-methoxy-phenyl)-5-trifluoromethyl-2h-pyrazole-3-carboxylic acid

Chemical Property of 1-(4-Methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

Chemical Property:

• Boiling Point: 405.4±45.0 °C(Predicted)
• PKA: 2.91±0.36(Predicted)
• PSA: 64.35000
• Density: 1.44±0.1 g/cm3(Predicted)
• LogP: 2.59790
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 286.05652664
• Heavy Atom Count: 20
• Complexity: 356

Purity/Quality:

98%min ^*data from raw suppliers

2-(4-Methoxy-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylicacid 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)O

Technology Process of 1-(4-Methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

There total 9 articles about 1-(4-Methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid 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: 90.0%

5-hydroxymethyl-1-(4-methoxyphenyl)-3-trifluoromethyl-1H-pyrazole (218631-47-1) → 1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid (218631-48-2)

Guidance literature:

With hydrogenchloride; sodium periodate; In water; acetonitrile;

Reference yield: 85.0%

5-(furan-2-yl)-1-(4-methoxyphenyl )-3-(trifluoromethyl )-1H-pyrazole (503614-63-9) → 1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid (218631-48-2)

Guidance literature:

With potassium permanganate; sodium dihydrogenphosphate; In water; tert-butyl alcohol; at 60 ℃; for 1.66667h;

Reference yield:

1,1,1-Trifluoro-2,4-pentanedione (367-57-7) → 1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid (218631-48-2)

Guidance literature:

Multi-step reaction with 5 steps

1: 84 percent / AcOH / 2-methoxy-ethanol / 18 h / Heating

2: N-bromosuccinimide; benzoyl peroxide / CCl₄ / 18 h / Heating; irradiation

3: 18-crown-6 / acetonitrile / 18 h / 20 °C

4: 16.43 g / IR₄₀₀(OH^-) resin / methanol / 3 h / 20 °C

5: 3.03 g / sodium periodate; ruthenium(III) chloride / acetonitrile / 18 h / 20 °C

With ruthenium trichloride; sodium periodate; N-Bromosuccinimide; 18-crown-6 ether; IR₄₀₀(OH^-) resin; acetic acid; dibenzoyl peroxide; In methanol; tetrachloromethane; 2-methoxy-ethanol; acetonitrile;

DOI:10.1021/jm030212h

upstream raw materials:

5-hydroxymethyl-1-(4-methoxyphenyl)-3-trifluoromethyl-1H-pyrazole

1,1,1-Trifluoro-2,4-pentanedione

4-methoxyphenylhydrazine hydrochloride

5-methyl-1-(4-methoxyphenyl)-3-trifluoromethyl-1H-pyrazole

Downstream raw materials:

2-(4-methoxy-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carbonyl chloride

2-(4-methoxy-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid [5-(2-tert-butylsulfamoyl-phenyl)-pyridin-2-yl]-amide

1-(4-methoxyphenyl)-3-trifluoromethyl-1H-pyrazole-5-(N-(2'-N-tert-butylaminosulfonyl-[1,1']-biphen-4-yl))carboxamide

2-(4-methoxy-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (2'-tert-butylsulfamoyl-3-fluoro-biphenyl-4-yl)-amide