Ethyl 5-phenethyl-1H-pyrazole-3-carboxylate

Base Information

• Chemical Name: Ethyl 5-phenethyl-1H-pyrazole-3-carboxylate
• CAS No.: 595610-47-2
• Molecular Formula: C14H16N2O2
• Molecular Weight: 244.293
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID10449320
• Wikidata: Q82268742
• Mol file: 595610-47-2.mol

Synonyms:Ethyl 5-phenethyl-1H-pyrazole-3-carboxylate;595610-47-2;ETHYL 5-(2-PHENYLETHYL)-1H-PYRAZOLE-3-CARBOXYLATE;5-phenethyl-1H-pyrazole-3-carboxylic acid ethyl ester;Ethyl5-phenethyl-1H-pyrazole-3-carboxylate;SCHEMBL1150081;SCHEMBL23929236;DTXSID10449320;AQQIXTOJTDAQDX-UHFFFAOYSA-N;CS-0454130;1H-Pyrazole-3-carboxylic acid, 5-(2-phenylethyl)-, ethyl ester

Chemical Property of Ethyl 5-phenethyl-1H-pyrazole-3-carboxylate

Chemical Property:

• Boiling Point: 406.2±33.0 °C(Predicted)
• PKA: 11.60±0.10(Predicted)
• PSA: 54.98000
• Density: 1.169±0.06 g/cm3(Predicted)
• LogP: 2.37160
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 244.121177757
• Heavy Atom Count: 18
• Complexity: 265

Purity/Quality:

98%Min ^*data from raw suppliers

Ethyl5-phenethyl-1H-pyrazole-3-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NNC(=C1)CCC2=CC=CC=C2

Technology Process of Ethyl 5-phenethyl-1H-pyrazole-3-carboxylate

There total 4 articles about Ethyl 5-phenethyl-1H-pyrazole-3-carboxylate 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: 54.4%

2,4-dioxo-6-phenyl-hexanoic acid ethyl ester (100884-20-6) → 5-(2-phenyl)ethyl-1H-pyrazole-3-carboxylic acid ethyl ester (595610-47-2)

Guidance literature:

With hydrazine; In ethanol; water; at 20 ℃; Heating / reflux;

Reference yield:

(Z)-2-hydroxy-4-oxo-6-phenylhex-2-enoic acid ethyl ester → 5-(2-phenyl)ethyl-1H-pyrazole-3-carboxylic acid ethyl ester (595610-47-2)

Guidance literature:

With hydrazine hydrate; acetic acid; at 20 ℃; for 16h;

Reference yield:

4-Phenyl-2-butanone (2550-26-7) → 5-(2-phenyl)ethyl-1H-pyrazole-3-carboxylic acid ethyl ester (595610-47-2)

Guidance literature:

Multi-step reaction with 2 steps

1: EtONa / ethanol / 18 h / 20 °C

2: N₂H₄*H₂O; AcOH / 8 h / Heating

With sodium ethanolate; hydrazine hydrate; acetic acid; In ethanol; 1: Claisen condensation;

DOI:10.1021/jm030888c

upstream raw materials:

4-Phenyl-2-butanone

2,4-dioxo-6-phenyl-hexanoic acid ethyl ester

Downstream raw materials:

5-phenethyl-1H-pyrazole-3-carboxylic acid

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