Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate

Base Information

• Chemical Name: Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
• CAS No.: 886444-10-6
• Molecular Formula: C₂₁H₁₆N₄O₂
• Molecular Weight: 356.384
• ChEMBL ID: CHEMBL203436
• DSSTox Substance ID: DTXSID00467795
• Pharos Ligand ID: VMRX9PSTUPSF
• Wikidata: Q82294866
• Mol file: 886444-10-6.mol

Synonyms:Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate;886444-10-6;methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzoate;CHEMBL203436;C21H16N4O2;SCHEMBL373292;DTXSID00467795;BDBM50184895;MFCD23135526;AKOS016005223;DS-4084;CS-0150814;C76960;A915391;Methyl4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate;4-[4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzoic acid methyl ester

Chemical Property of Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate

Chemical Property:

• PSA: 80.76000
• LogP: 3.98730
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 356.12732577
• Heavy Atom Count: 27
• Complexity: 495

Purity/Quality:

97% ^*data from raw suppliers

Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)C2=NC=CC(=C2)C3=C(NN=C3)C4=CC=CC=N4

Technology Process of Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate

There total 7 articles about Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate 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: 84.0%

4-[4-(3-pyridin-2-yl-1-trityl-1H-pyrazol-4-yl)pyridin-2-yl]benzoic acid methyl ester (452343-16-7) → 4-[4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzoic acid methyl ester (886444-10-6)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃;

DOI:10.1021/jm0509905

Reference yield:

2-(2-bromopyridin-4-yl)-1-(pyridin-2-yl)ethan-1-one (446852-65-9) → 4-[4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzoic acid methyl ester (886444-10-6)

Guidance literature:

Multi-step reaction with 5 steps

1: acetic acid / dimethylformamide / 1.3 h / 20 °C

2: 45.8 g / hydrazine monohydrate / dimethylformamide / 2 h / 50 °C

3: 85.3 percent / potassium carbonate / acetone / 24 h / Heating

4: 83.6 percent / aq. Na₂CO₃; tetrakis(triphenylphosphine)palladium / ethanol; toluene / 2 h / Heating

5: 84 percent / trifluoroacetic acid / CH₂Cl₂ / 20 °C

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; potassium carbonate; hydrazine hydrate; acetic acid; trifluoroacetic acid; In ethanol; dichloromethane; N,N-dimethyl-formamide; acetone; toluene; 4: Suzuki coupling;

DOI:10.1021/jm0509905

Reference yield:

2-bromo-4-(3-(pyridine-2-yl)-1H-pyrazol-4-yl)pyridine (446880-81-5) → 4-[4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzoic acid methyl ester (886444-10-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 85.3 percent / potassium carbonate / acetone / 24 h / Heating

2: 83.6 percent / aq. Na₂CO₃; tetrakis(triphenylphosphine)palladium / ethanol; toluene / 2 h / Heating

3: 84 percent / trifluoroacetic acid / CH₂Cl₂ / 20 °C

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; potassium carbonate; trifluoroacetic acid; In ethanol; dichloromethane; acetone; toluene; 2: Suzuki coupling;

DOI:10.1021/jm0509905

upstream raw materials:

4-[4-(3-pyridin-2-yl-1-trityl-1H-pyrazol-4-yl)pyridin-2-yl]benzoic acid methyl ester

2-(2-bromopyridin-4-yl)-1-(pyridin-2-yl)ethan-1-one

2-bromo-4-(3-(pyridine-2-yl)-1H-pyrazol-4-yl)pyridine

2-bromo-4-(3-(pyridin-2-yl)-1-trityl-1H-pyrazol-4-yl)pyridine

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