1,3-dimethyl-1H-pyrazole-4-carbonitrile

Base Information

• Chemical Name: 1,3-dimethyl-1H-pyrazole-4-carbonitrile
• CAS No.: 87412-96-2
• Molecular Formula: C₆H₇N₃
• Molecular Weight: 121.142
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID60599122
• Nikkaji Number: J2.690.036K
• Wikidata: Q82494976
• Mol file: 87412-96-2.mol

Synonyms:1,3-dimethyl-1H-pyrazole-4-carbonitrile;87412-96-2;1,3-dimethylpyrazole-4-carbonitrile;SCHEMBL4355665;DTXSID60599122;BBL039936;MFCD04969706;STK349585;AKOS000309838;AB20878;DA-19437;LS-05924;CS-0282565;C91538;EN300-229464;1H-Pyrazole-4-carbonitrile,1,3-dimethyl-(9CI);A898080;1,3-Dimethyl-1H-pyrazole-4-carbonitrile, AldrichCPR

Chemical Property of 1,3-dimethyl-1H-pyrazole-4-carbonitrile

Chemical Property:

• Vapor Pressure: 0.039mmHg at 25°C
• Boiling Point: 239.838°C at 760 mmHg
• PKA: -0.94±0.10(Predicted)
• Flash Point: 98.851°C
• PSA: 41.61000
• Density: 1.092g/cm³
• LogP: 0.60018
• Storage Temp.: 2-8°C
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 121.063997236
• Heavy Atom Count: 9
• Complexity: 146

Purity/Quality:

97% ^*data from raw suppliers

1,3-dimethyl-1H-pyrazole-4-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C=C1C#N)C

Technology Process of 1,3-dimethyl-1H-pyrazole-4-carbonitrile

There total 3 articles about 1,3-dimethyl-1H-pyrazole-4-carbonitrile 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: 53.0%

methylhydrazine (60-34-4) + Ethoxymethylenemalononitrile (123-06-8) → 3-amino-1-methyl-1H-pyrazole-4-carbonitrile (87412-96-2)

Guidance literature:

With sodium ethanolate; In tetrahydrofuran; ethanol; at -78 ℃; for 3h; Inert atmosphere;

DOI:10.1002/cmdc.201800398

Reference yield: 52.0%

methylhydrazine (60-34-4) + 2-ethoxymethylene-3-oxobutanenitrile (278602-14-5) → 3-amino-1-methyl-1H-pyrazole-4-carbonitrile (87412-96-2) + 5-amino-1-methyl-1H-pyrazole-4-carbonitrile (856860-16-7) + 1-(5-amino-1-methyl-1H-pyrazol-4-yl)-ethanone (856860-17-8) + 1-(3-amino-1-methyl-1H-pyrazol-4-yl)-ethanone

Guidance literature:

at 25 ℃; for 0.166667h;

DOI:10.1016/j.tet.2005.03.066

Reference yield: 42.0%

3-Aminocrotononitrile (1118-61-2) + methylhydrazine (60-34-4) + formic acid ethyl ester (109-94-4) → 3-amino-1-methyl-1H-pyrazole-4-carbonitrile (87412-96-2)

Guidance literature:

methylhydrazine; formic acid ethyl ester; In ethanol; at 0 ℃; Reflux;

3-Aminocrotononitrile; With acetic acid; In ethanol; Reflux;

With sodium hydroxide; In ethanol; water; regioselective reaction; Reflux;

DOI:10.1016/j.tetlet.2008.11.099

upstream raw materials:

methylhydrazine

2-ethoxymethylene-3-oxobutanenitrile

3-Aminocrotononitrile

formic acid ethyl ester

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