Ethyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate

Base Information

• Chemical Name: Ethyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate
• CAS No.: 133261-08-2
• Molecular Formula: C10H16N2O2
• Molecular Weight: 196.25
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID001192432
• Mol file: 133261-08-2.mol

Synonyms:133261-08-2;Ethyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate;1-METHYL-3-ISOPROPYL-1H-PYRAZOLE-5-CARBOXYLICACIDETHYLESTER;Ethyl 2-methyl-5-propan-2-ylpyrazole-3-carboxylate;1-methyl-3-isopropyl-1h-pyrazole-5-carboxylic acid ethyl ester;SCHEMBL19357273;DTXSID001192432;MFCD17193478;AKOS022180854;AS-40916;CS-0328962;Ethyl3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate;Ethyl 1-methyl-3-(1-methylethyl)-1H-pyrazole-5-carboxylate

Chemical Property of Ethyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate

Chemical Property:

• Boiling Point: 286.7±28.0 °C(Predicted)
• PKA: 0.90±0.10(Predicted)
• PSA: 44.12000
• Density: 1.08±0.1 g/cm3(Predicted)
• LogP: 1.72020
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 196.121177757
• Heavy Atom Count: 14
• Complexity: 206

Purity/Quality:

97% ^*data from raw suppliers

ethyl3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=NN1C)C(C)C

Technology Process of Ethyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate

There total 3 articles about Ethyl 3-isopropyl-1-methyl-1H-pyrazole-5-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: 69.0%

ethyl 2,4-dioxo-5-methylhexanoate (64195-85-3) + methylhydrazine (60-34-4) → ethyl 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylate (1170483-34-7) + ethyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate (133261-08-2)

Guidance literature:

at 4 - 100 ℃; for 3.33333h; Acidic conditions;

Reference yield: 33.0%

ethyl 2,4-dioxo-5-methylhexanoate (64195-85-3) + methylhydrazine (60-34-4) → ethyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate (133261-08-2)

Guidance literature:

In ethanol; water; at 5 ℃; for 3h;

Reference yield:

3-methyl-butan-2-one (563-80-4) → ethyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate (133261-08-2)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium ethanolate / ethanol / 3 h / -5 °C

2: ethanol / 2 h / -5 °C

With sodium ethanolate; In ethanol;

DOI:10.1007/s11696-017-0198-4

upstream raw materials:

ethyl 2,4-dioxo-5-methylhexanoate

methylhydrazine

3-methyl-butan-2-one

Downstream raw materials:

3-isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid

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