Ethanone, 1-[3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl]-

Base Information

• Chemical Name: Ethanone, 1-[3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl]-
• CAS No.: 61261-79-8
• Molecular Formula: C13H13N3O3
• Molecular Weight: 259.265
• DSSTox Substance ID: DTXSID00487650
• Wikidata: Q82329784

Synonyms:61261-79-8;1-(3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl)ethanone;Ethanone, 1-[3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl]-;DTXSID00487650;1-[3,5-dimethyl-1-(4-nitrophenyl)-1h-pyrazol-4-yl]ethan-1-one

Chemical Property of Ethanone, 1-[3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl]-

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 259.09569129
• Heavy Atom Count: 19
• Complexity: 361

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C)C(=O)C

Technology Process of Ethanone, 1-[3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl]-

There total 3 articles about Ethanone, 1-[3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl]- 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:

acetaldehyde p-nitrophenylhydrazone (7596-29-4) → 1-[3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl]ethan-1-one (61261-79-8)

Guidance literature:

Multi-step reaction with 2 steps

1: bromine; acetic anhydride; acetic acid

2: sodium ethanolate / ethanol

With bromine; sodium ethanolate; acetic anhydride; acetic acid; In ethanol;

DOI:10.1007/s00706-021-02886-5

Reference yield:

acetylacetone (123-54-6,81235-32-7) + N-(2-bromo-4-nitrophenyl)acetohydrazonoyl bromide (38562-65-1) → 1-[3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl]ethan-1-one (61261-79-8)

Guidance literature:

With sodium ethanolate; In ethanol;

DOI:10.1007/s00706-021-02886-5

Reference yield:

→ 1-[3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl]ethan-1-one (61261-79-8)

Guidance literature:

Hydrazonylbromid, Methylenkomp., NaOEt;

upstream raw materials:

acetylacetone

N-(2-bromo-4-nitrophenyl)acetohydrazonoyl bromide

acetaldehyde p-nitrophenylhydrazone

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