1-(1-phenyl-1H-pyrazol-5-yl)ethanone

Base Information

• Chemical Name: 1-(1-phenyl-1H-pyrazol-5-yl)ethanone
• CAS No.: 114998-59-3
• Molecular Formula: C11H10 N2 O
• Molecular Weight: 186.21
• DSSTox Substance ID: DTXSID00697919
• Wikidata: Q82627954
• Mol file: 114998-59-3.mol

Synonyms:Ketone,methyl 1-phenylpyrazol-5-yl (6CI)

Chemical Property of 1-(1-phenyl-1H-pyrazol-5-yl)ethanone

Chemical Property:

• Melting Point: 83 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 316.0±15.0 °C(Predicted)
• PKA: -2.97±0.10(Predicted)
• PSA: 34.89000
• Density: 1.13±0.1 g/cm3(Predicted)
• LogP: 2.07490
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 186.079312947
• Heavy Atom Count: 14
• Complexity: 211

Purity/Quality:

99% ^*data from raw suppliers

1-(1-Phenyl-1H-pyrazol-5-yl)ethan-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC=NN1C2=CC=CC=C2

Technology Process of 1-(1-phenyl-1H-pyrazol-5-yl)ethanone

There total 2 articles about 1-(1-phenyl-1H-pyrazol-5-yl)ethanone 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:

chloroacetone (78-95-5) + 2-(phenylhydrazono)ethanal (20672-18-8) → 1-(1-phenyl-1H-pyrazol-5-yl)ethanone (114998-59-3)

Guidance literature:

With potassium carbonate; In 1,4-dioxane; for 5h; Reflux;

Reference yield:

→ 1-(1-phenyl-1H-pyrazol-5-yl)ethanone (114998-59-3)

Guidance literature:

1-Phenyl-5-acetyl-pyrazol-carbonsaeure-(3), Kupferpulver (45 Min., 190grad);

DOI:10.1039/jr9600001426

Reference yield:

1-(1-phenyl-1H-pyrazol-5-yl)ethanone (114998-59-3) + Diethyl carbonate (105-58-8,76619-83-5) → ethyl 3-oxo-3-(1-phenyl-1H-pyrazol-5-yl)propanoate (1357589-04-8)

Guidance literature:

With sodium hydride; In mineral oil; Reflux;

upstream raw materials:

chloroacetone

2-(phenylhydrazono)ethanal

Downstream raw materials:

2-phenyl-6-(1-phenyl-1H-pyrazol-5-yl)pyrimidin-4(3H)-one

ethyl 3-oxo-3-(1-phenyl-1H-pyrazol-5-yl)propanoate