1-methyl-1H-pyrazole-3-carbonitrile

Base Information

• Chemical Name: 1-methyl-1H-pyrazole-3-carbonitrile
• CAS No.: 79080-39-0
• Molecular Formula: C5H5N3
• Molecular Weight: 107.115
• Hs Code.: 2933199090
• European Community (EC) Number: 640-346-5
• DSSTox Substance ID: DTXSID90508787
• Nikkaji Number: J360.129C
• Wikidata: Q82365950
• Mol file: 79080-39-0.mol

Synonyms:1-methyl-1H-pyrazole-3-carbonitrile;79080-39-0;1-methylpyrazole-3-carbonitrile;MFCD00466343;3-cyano-1-methylpyrazole;3-Cyano-1-methyl-1H-pyrazole;1H-PYRAZOLE-3-CARBONITRILE, 1-METHYL-;SCHEMBL721891;DTXSID90508787;UOQLZFAAFSUXFE-UHFFFAOYSA-N;AMY32863;AKOS000309990;PB29091;PS-9300;SY064603;1-METHYL-1H-PYRAZOL-3-YL CYANIDE;BB 0262258;CS-0045058;FT-0683798;EN300-86133;A864920;Z1116334547

Chemical Property of 1-methyl-1H-pyrazole-3-carbonitrile

Chemical Property:

• Vapor Pressure: 0.067mmHg at 25°C
• Melting Point: 41.5 °C
• Refractive Index: 1.579
• Boiling Point: 230.218 °C at 760 mmHg
• PKA: -1.77±0.10(Predicted)
• Flash Point: 93.033 °C
• PSA: 41.61000
• Density: 1.121 g/cm³
• LogP: 0.29178
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 107.048347172
• Heavy Atom Count: 8
• Complexity: 123

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Methyl-1H-pyrazole-3-carbonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CC(=N1)C#N

Technology Process of 1-methyl-1H-pyrazole-3-carbonitrile

There total 4 articles about 1-methyl-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: 85.0%

1-methyl-1H-pyrazole-3-carboxamide (89179-62-4) → 1-Methylpyrazole-3-carboxylic acid nitrile (79080-39-0)

Guidance literature:

With trichlorophosphate; In pyridine; at -5 ℃; for 2h;

Reference yield: 80.0%

1-methyl-1H-pyrazole-3-carbaldehyde (27258-32-8) → 1-Methylpyrazole-3-carboxylic acid nitrile (79080-39-0)

Guidance literature:

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

Reference yield:

methyl ester of 1-methylpyrazole-3-carboxylic acid (17827-61-1) → 1-Methylpyrazole-3-carboxylic acid nitrile (79080-39-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / cc. aq. ammonium hydroxide / Ambient temperature

2: 85 percent / phosphoryl chloride / pyridine / 2 h / -5 °C

With ammonium hydroxide; trichlorophosphate; In pyridine;

upstream raw materials:

1-methyl-1H-pyrazole-3-carboxamide

methyl ester of 1-methylpyrazole-3-carboxylic acid

1-methyl-1H-pyrazole-3-carbaldehyde

pyrazolecarbonitrile

Downstream raw materials:

1-(1-methyl-1H-pyrazol-3-yl)methanamine

1-methyl-1H-imidazole-4-carbonitrile

1-methyl-1H-imidazole-2-carbonitrile

(2-chlorophenyl)-N-{5-[1-methyl-3-(5-methyl(1,2,4,-oxadiazol-3-yl))pyrazol-5-yl](1,3-thiazol-2-yl)}carboxamide

Refernces

• 1、 -. "N-alkyl-cyanopyrazole synthetic method". Paragraph 0021. . Retrieved 2018/11/22.