(2,5-Diphenylpyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

Base Information

• Chemical Name: (2,5-Diphenylpyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• CAS No.: 5981-31-7
• Molecular Formula: C17H27 N
• Molecular Weight: 245.408
• DSSTox Substance ID: DTXSID90409629
• Wikidata: Q82215525
• Mol file: 5981-31-7.mol

Synonyms:5981-31-7;(2,5-diphenylpyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone;DTXSID90409629;AKOS001088691;Z27906424

Chemical Property of (2,5-Diphenylpyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

Chemical Property:

• Vapor Pressure: 5.35E-18mmHg at 25°C
• Boiling Point: 673.5°Cat760mmHg
• Flash Point: 361.1°C
• Density: 1.2g/cm³
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 438.20557608
• Heavy Atom Count: 33
• Complexity: 618

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC(=NN3C4=CC=CC=C4)C5=CC=CC=C5

Technology Process of (2,5-Diphenylpyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

There total 10 articles about (2,5-Diphenylpyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone 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: 73.6%

2-cyano-5,9,13-trimethyl-4E,8E,12-tetradecatrienoic acid (1354780-11-2) → 1-cyano-4,8,12-trimethyl-3E,7E,11-tridecatriene (5981-31-7)

Guidance literature:

DOI:10.1271/bbb.70723

Reference yield: 68.0%

farnesyl bromide (24163-93-7,24163-94-8,56881-57-3,6874-67-5,28290-41-7) + acetonitrile (75-05-8,26809-02-9) → 1-cyano-4,8,12-trimethyl-3E,7E,11-tridecatriene (5981-31-7)

Guidance literature:

acetonitrile; With n-butyllithium; In tetrahydrofuran; hexane; at -80 ℃; for 0.666667h; Inert atmosphere;

With copper(l) iodide; In tetrahydrofuran; hexane; at -25 ℃; for 0.5h; Inert atmosphere;

farnesyl bromide; In tetrahydrofuran; hexane; at -25 ℃; for 1h; Inert atmosphere;

DOI:10.1021/acs.orglett.0c02548

Reference yield:

homogeranyl bromide (69405-35-2) → 1-cyano-4,8,12-trimethyl-3E,7E,11-tridecatriene (5981-31-7)

Guidance literature:

Multi-step reaction with 3 steps

1: (i) Mg, Et₂O, (ii) /BRN= 1633817/, Et₂O

2: aq. HBr / 0.75 h / Ambient temperature

3: dimethylformamide / 24 h / 70 °C

With hydrogen bromide; In N,N-dimethyl-formamide;

upstream raw materials:

(10E)-13-bromo-2,6,10-trimethyltrideca-2,6,10-triene

potassium cyanide

homogeranyl bromide

1-bromo-4-methylpent-3-ene

Downstream raw materials:

6,10,14-trimethyl-5,9,13-pentadecatriene-2-on