4-[5-(3,5-di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid

Base Information

• Chemical Name: 4-[5-(3,5-di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid
• CAS No.: 1433497-19-8
• Molecular Formula: C₃₆H₄₂N₄O₃
• Molecular Weight: 578.754

Synonyms:4-[5-(3,5-di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid

Chemical Property of 4-[5-(3,5-di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid

Chemical Property:

• Boiling Point: 721.9±60.0 °C(Predicted)
• Density: 1.15±0.1 g/cm3(Predicted)

Purity/Quality:

99%, ^*data from raw suppliers

LY2955303 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Uses: LY 2955303, is a potent and selective retinoic acid receptor gamma (RARγ) antagonist with a Ki of 1.09 nM.

Technology Process of 4-[5-(3,5-di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid

There total 15 articles about 4-[5-(3,5-di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic 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: 75.0%

methyl 4-[5-[3,5-di-tert-butylphenyl]-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoate (1433497-65-4) → 4-[5-(3,5-di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid (1433497-19-8)

Guidance literature:

With lithium hydroxide monohydrate; In water; at 8 - 12 ℃; for 16h;

Reference yield:

methyl-4-(2-cyanoacetyl)benzoate (69316-08-1) → 4-[5-(3,5-di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid (1433497-19-8)

Guidance literature:

Multi-step reaction with 5 steps

1.1: methanol / Reflux

2.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 2.5 h / 15 °C / Reflux

2.2: 17 h / Reflux

3.1: copper(l) iodide; isopentyl nitrite / 49 h / 17 - 80 °C

4.1: bis-triphenylphosphine-palladium(II) chloride; potassium carbonate / tetrahydrofuran; water / 1 h / 85 °C

5.1: lithium hydroxide monohydrate / water / 16 h / 8 - 12 °C

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; lithium hydroxide monohydrate; potassium carbonate; 1,1'-carbonyldiimidazole; isopentyl nitrite; In tetrahydrofuran; methanol; water;

Reference yield:

1-methyl-piperazine (109-01-3) → 4-[5-(3,5-di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid (1433497-19-8)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 2.5 h / 15 °C / Reflux

1.2: 17 h / Reflux

2.1: copper(l) iodide; isopentyl nitrite / 49 h / 17 - 80 °C

3.1: bis-triphenylphosphine-palladium(II) chloride; potassium carbonate / tetrahydrofuran; water / 1 h / 85 °C

4.1: lithium hydroxide monohydrate / water / 16 h / 8 - 12 °C

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; lithium hydroxide monohydrate; potassium carbonate; 1,1'-carbonyldiimidazole; isopentyl nitrite; In tetrahydrofuran; water;

upstream raw materials:

1-methyl-piperazine

2-[3,5-bis(1,1-dimethylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

methyl 4-[5-iodo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoate

methyl-4-(2-cyanoacetyl)benzoate

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