1,5-Dimethyl-1H-pyrazole-3-carbonitrile

Base Information

• Chemical Name: 1,5-Dimethyl-1H-pyrazole-3-carbonitrile
• CAS No.: 54384-71-3
• Molecular Formula: C6H7N3
• Molecular Weight: 121.14
• Hs Code.: 2933199090
• European Community (EC) Number: 834-274-5
• Mol file: 54384-71-3.mol

Synonyms:1,5-DIMETHYL-1H-PYRAZOLE-3-CARBONITRILE;54384-71-3;1,5-dimethylpyrazole-3-carbonitrile;AKOS B019528;MFCD04969702;SCHEMBL1232324;QJTFMFKUXJQSAO-UHFFFAOYSA-N;AMY32916;AKOS000309992;AS-56417;SY076126;CS-0153136;FT-0757766;1,5-DIMETHYL-1H-PYRAZOL-3-YL CYANIDE;EN300-153246;F20638;A870469;Z1198164901

Chemical Property of 1,5-Dimethyl-1H-pyrazole-3-carbonitrile

Chemical Property:

• Melting Point: 68-69 °C(Solv: ethanol (64-17-5))
• Boiling Point: 248.7±20.0 °C(Predicted)
• PKA: -1.19±0.10(Predicted)
• PSA: 41.61000
• Density: 1.09±0.1 g/cm3(Predicted)
• LogP: 0.60018
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.7
• 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

1,5-Dimethyl-1H-pyrazole-3-carbonitrile 97% ^*data from reagent suppliers

Safty Information:

• Statements: 23/24/25-20/21/22-33-36/37/38
• Safety Statements: 26-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NN1C)C#N

Technology Process of 1,5-Dimethyl-1H-pyrazole-3-carbonitrile

There total 2 articles about 1,5-Dimethyl-1H-pyrazole-3-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: 87.0%

1,5-dimethyl-1H-pyrazole-3-carboxaldehyde (25016-10-8) → 3-cyano-1,5-dimethylpyrazole (54384-71-3)

Guidance literature:

With ammonium hydroxide; sodium bromate; acetic acid; In water; at 90 - 100 ℃; for 1h;

Reference yield:

→ 3-cyano-1,5-dimethylpyrazole (54384-71-3)

Guidance literature:

entspr. Carboxamid, POCl3;

DOI:10.1021/jo00897a041

Reference yield: 3.5%

3-cyano-1,5-dimethylpyrazole (54384-71-3) → 1,2-dimethyl-4-imidazolecarbonitrile (79080-38-9) + 4-cyano-1,5-dimethylimidazole (79080-35-6) + 2-cyano-1,5-dimethylimidazole (79080-37-8) + 2-cyano-1,4-dimethylimidazole (79080-36-7)

Guidance literature:

In acetonitrile; Irradiation;

DOI:10.1039/c39810000604

upstream raw materials:

1,5-dimethyl-1H-pyrazole-3-carboxaldehyde

Downstream raw materials:

1,2-dimethyl-4-imidazolecarbonitrile

4-cyano-1,5-dimethylimidazole

2-cyano-1,5-dimethylimidazole

2-cyano-1,4-dimethylimidazole