1,3,5-trimethyl-1H-pyrazole-4-carbonitrile

Base Information

• Chemical Name: 1,3,5-trimethyl-1H-pyrazole-4-carbonitrile
• CAS No.: 108161-13-3
• Molecular Formula: C₇H₉N₃
• Molecular Weight: 135.169
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID50363031
• Nikkaji Number: J1.645.621G
• Wikidata: Q82146579
• Mol file: 108161-13-3.mol

Synonyms:1,3,5-trimethyl-1H-pyrazole-4-carbonitrile;108161-13-3;1,3,5-trimethylpyrazole-4-carbonitrile;1H-Pyrazole-4-carbonitrile,1,3,5-trimethyl-(9CI);trimethyl-1H-pyrazole-4-carbonitrile;SCHEMBL4354498;DTXSID50363031;AMY33006;BBL040849;MFCD00173421;STK351136;AKOS005167409;CS-0450725;E84532;EN300-230903;1H-Pyrazole-4-carbonitrile, 1,3,5-trimethyl-;10F-017;1,3,5-Trimethyl-1H-pyrazole-4-carbonitrile, AldrichCPR

Chemical Property of 1,3,5-trimethyl-1H-pyrazole-4-carbonitrile

Chemical Property:

• Vapor Pressure: 0.0208mmHg at 25°C
• Refractive Index: 1.556
• Boiling Point: 251.2°C at 760 mmHg
• Flash Point: 105.7°C
• PSA: 41.61000
• Density: 1.07g/cm³
• LogP: 0.90858
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.079647300
• Heavy Atom Count: 10
• Complexity: 169

Purity/Quality:

97% ^*data from raw suppliers

1,3,5-Trimethyl-1H-pyrazole-4-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NN1C)C)C#N

Technology Process of 1,3,5-trimethyl-1H-pyrazole-4-carbonitrile

There total 8 articles about 1,3,5-trimethyl-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: 92.0%

methyl hydrazine hydrochloride (7339-53-9,55330-60-4,88216-08-4) + 2-acetyl-3-methylamino-2-butenenitrile (108086-95-9,108161-07-5) → 4-cyano-1,3,5-trimethylpyrazole (108161-13-3)

Guidance literature:

In ethanol; for 3h; Heating;

DOI:10.1002/jhet.5570230414

Reference yield: 75.0%

C7H11N3O (246022-20-8) → 4-cyano-1,3,5-trimethylpyrazole (108161-13-3)

Guidance literature:

With acetic anhydride; for 1h; Reflux;

DOI:10.1134/S1070363212100131

Reference yield: 72.0%

isocyanate de chlorosulfonyle (1189-71-5) + 1,3,5-trimethyl-4-dimethylphenylsilylpyrazole (387353-95-9) → 4-cyano-1,3,5-trimethylpyrazole (108161-13-3)

Guidance literature:

isocyanate de chlorosulfonyle; 1,3,5-trimethyl-4-dimethylphenylsilylpyrazole; In tetrachloromethane; at 20 ℃;

With hydrogenchloride; In acetone; Heating;

DOI:10.1055/s-2001-17699

upstream raw materials:

methyl hydrazine hydrochloride

2-acetyl-3-methylamino-2-butenenitrile

2-acetyl-3-phenylamino-2-butenenitrile

isocyanate de chlorosulfonyle