1H-Pyrazole-4-carbonitrile, 3-amino-1-(2-phenylethyl)-

Base Information

• Chemical Name: 1H-Pyrazole-4-carbonitrile, 3-amino-1-(2-phenylethyl)-
• CAS No.: 159979-72-3
• Molecular Formula: C12H12N4
• Molecular Weight: 212.254
• DSSTox Substance ID: DTXSID90442091
• Wikidata: Q82259174
• Mol file: 159979-72-3.mol

Synonyms:159979-72-3;1H-Pyrazole-4-carbonitrile, 3-amino-1-(2-phenylethyl)-;3-amino-1-phenethyl-1H-pyrazole-4-carbonitrile;3-AMINO-1-(2-PHENYLETHYL)PYRAZOLE-4-CARBONITRILE;SCHEMBL4758017;DTXSID90442091;AMY31030;A900195

Chemical Property of 1H-Pyrazole-4-carbonitrile, 3-amino-1-(2-phenylethyl)-

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 212.106196400
• Heavy Atom Count: 16
• Complexity: 263

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCN2C=C(C(=N2)N)C#N

Technology Process of 1H-Pyrazole-4-carbonitrile, 3-amino-1-(2-phenylethyl)-

There total 5 articles about 1H-Pyrazole-4-carbonitrile, 3-amino-1-(2-phenylethyl)- 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: 80.0%

3-Amino-4-cyanopyrazole (16617-46-2,882231-01-8) + 1-phenyl-2-bromoethane (103-63-9) → 3-amino-4-cyano-1-(β-phenylethyl)pyrazole (159979-72-3)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 100 ℃;

DOI:10.1021/jm050136d

Reference yield: 76.2%

2-phenethyl iodide (17376-04-4) + 3-Amino-4-cyanopyrazole (16617-46-2,882231-01-8) → 3-amino-4-cyano-1-(β-phenylethyl)pyrazole (159979-72-3) + 5-amino-4-cyano-1-(β-phenylethyl)pyrazole (159979-74-5)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 100 - 120 ℃;

DOI:10.1002/chem.201203291

Reference yield: 76.0%

3-Amino-4-cyanopyrazole (16617-46-2,882231-01-8) → 3-amino-4-cyano-1-(β-phenylethyl)pyrazole (159979-72-3)

Guidance literature:

3-Amino-4-cyanopyrazole; With potassium carbonate; In N,N-dimethyl-formamide; at 0 ℃; for 0.75h;

phenethyl halide; In N,N-dimethyl-formamide; at 90 ℃; for 10h;

DOI:10.1016/j.bmc.2014.01.018

upstream raw materials:

3-amino-4-cyano-2H-pyrazole

3-Amino-4-cyanopyrazole

1-phenyl-2-bromoethane

2-phenethyl iodide

Downstream raw materials:

5-amino-4-imino-2-phenethyl-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6(7H)-one

ethyl 4-cyano-1-phenethyl-1H-pyrazol-3-ylcarbamate

C₁₉H₁₇N₅