3-Ethyl-1H-pyrazol-5(4H)-one

Base Information

• Chemical Name: 3-Ethyl-1H-pyrazol-5(4H)-one
• CAS No.: 35087-28-6
• Molecular Formula: C5H8N2O
• Molecular Weight: 112.131
• DSSTox Substance ID: DTXSID70564043
• Nikkaji Number: J1.945.462B
• Wikidata: Q82448621
• Mol file: 35087-28-6.mol

Synonyms:3-Ethyl-1H-pyrazol-5(4H)-one;35087-28-6;3-ethyl-1,4-dihydropyrazol-5-one;3-ethyl-2-pyrazoline-5-one;SCHEMBL1659954;DTXSID70564043;AOZOUSZEPXLSLV-UHFFFAOYSA-N;AKOS008957048;5-Ethyl-2,4-dihydro-3H-pyrazol-3-one;2,4-DIHYDRO-5-ETHYL-3H-PYRAZOL-3-ONE

Chemical Property of 3-Ethyl-1H-pyrazol-5(4H)-one

Chemical Property:

• Melting Point: 190 °C(Solv: ethanol (64-17-5))
• PKA: 13.10±0.40(Predicted)
• PSA: 44.95000
• Density: 1.24±0.1 g/cm3(Predicted)
• LogP: -0.01620
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 112.063662883
• Heavy Atom Count: 8
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

5-Ethyl-1H-pyrazol-3-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=NNC(=O)C1

Technology Process of 3-Ethyl-1H-pyrazol-5(4H)-one

There total 3 articles about 3-Ethyl-1H-pyrazol-5(4H)-one 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: 87.0%

ethyl propanoylacetate (4949-44-4) → 5-ethyl-2,4-dihydro-3H-pyrazol-3-one (35087-28-6)

Guidance literature:

With hydrazine; In ethanol; at 0 - 70 ℃; for 2h;

DOI:10.1016/j.bmc.2018.10.044

Reference yield:

2,2-dimethyl-5-propanoyl-1,3-dioxan-4,6-dione (64074-05-1) → 5-ethyl-2,4-dihydro-3H-pyrazol-3-one (35087-28-6)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 4 h / Reflux

2: hydrazine / ethanol / 2 h / 0 - 70 °C

With hydrazine; In ethanol;

DOI:10.1016/j.bmc.2018.10.044

Reference yield:

→ 5-ethyl-2,4-dihydro-3H-pyrazol-3-one (35087-28-6)

Guidance literature:

Acetessigsaeureethylester-phenoxyacetylhydrazon, Δ auf 150grad (1 h) (neben Bis-(p-phenoxyacetyl)-1,2-hydrazin u. Dimethylpyrazolpyron);

upstream raw materials:

ethyl propanoylacetate

2,2-dimethyl-5-propanoyl-1,3-dioxan-4,6-dione

Downstream raw materials:

μ-(oxo)-syn-(methylmethylene,chloro)-9,10-dioxabimane

9,10-dioxa-syn-(1-(phenylthio)ethyl,chloro)(ethyl,chloro)bimane

9,10-dioxa-syn-(1-(phenylsulfoxy)ethyl,chloro)(ethyl,chloro)bimane

9,10-dioxa-syn-(1-(phenylthio)ethyl,chloro)bimane

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