2-(1-Methyl-1H-pyrazol-4-YL)acetonitrile

Base Information

• Chemical Name: 2-(1-Methyl-1H-pyrazol-4-YL)acetonitrile
• CAS No.: 754159-15-4
• Molecular Formula: C₆H₇N₃
• Molecular Weight: 121.142
• Hs Code.: 2933199090
• European Community (EC) Number: 818-153-4
• DSSTox Substance ID: DTXSID40655598
• Wikidata: Q82569794
• Mol file: 754159-15-4.mol

Synonyms:2-(1-METHYL-1H-PYRAZOL-4-YL)ACETONITRILE;754159-15-4;2-(1-methylpyrazol-4-yl)acetonitrile;(1-METHYL-1H-PYRAZOL-4-YL)ACETONITRILE;(1-Methyl-1H-pyrazol-4-yl)-acetonitrile;SCHEMBL3677884;DTXSID40655598;AMY42565;MFCD09924148;AKOS009325791;PB17706;AS-41698;BB 0259252;CS-0052323;EN300-82177;A857554;Z382816602

Chemical Property of 2-(1-Methyl-1H-pyrazol-4-YL)acetonitrile

Chemical Property:

• PSA: 41.61000
• LogP: 0.48618
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 121.063997236
• Heavy Atom Count: 9
• Complexity: 135

Purity/Quality:

97% ^*data from raw suppliers

2-(1-Methyl-1H-pyrazol-4-yl)acetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C=N1)CC#N

Technology Process of 2-(1-Methyl-1H-pyrazol-4-YL)acetonitrile

There total 4 articles about 2-(1-Methyl-1H-pyrazol-4-YL)acetonitrile 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: 65.0%

1-methylpyrazole-4-carbaldehyde (25016-11-9) + [(p-methylphenyl)sulfonylmethyl]isonitrile (38622-91-2,36635-61-7) → (1-methyl-1H-pyrazol-4-yl)acetonitrile (754159-15-4)

Guidance literature:

With potassium tert-butylate; In 1,2-dimethoxyethane;

DOI:10.1016/j.tetlet.2016.04.102

Reference yield: 65.0%

1-methylpyrazole-4-carbaldehyde (25016-11-9) + p-tolylsulfonylmethyl isocyanide (5697-44-9) → (1-methyl-1H-pyrazol-4-yl)acetonitrile (754159-15-4)

Guidance literature:

With potassium tert-butylate; In 1,2-dimethoxyethane;

DOI:10.1016/j.bmcl.2010.10.114

Reference yield:

4-(chloromethyl)-1-methyl-1H-pyrazole hydrochloride (154312-86-4) + tetraethylammoniumcyanide (13435-20-6) → (1-methyl-1H-pyrazol-4-yl)acetonitrile (754159-15-4)

Guidance literature:

4-(chloromethyl)-1-methyl-1H-pyrazole hydrochloride; With triethylamine; In acetonitrile;

tetraethylammoniumcyanide; In acetonitrile; at 20 ℃; for 18h;

upstream raw materials:

1-methylpyrazole-4-carbaldehyde

[(p-methylphenyl)sulfonylmethyl]isonitrile

4-(chloromethyl)-1-methyl-1H-pyrazole

4-(chloromethyl)-1-methyl-1H-pyrazole hydrochloride

Downstream raw materials:

MK-8776

2-(1-methyl-1H-pyrazol-4-yl)acetic acid