1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-

Base Information

• Chemical Name: 1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-
• CAS No.: 54711-21-6
• Molecular Formula: C6H5N5
• Molecular Weight: 147.139
• Hs Code.: 2933199090
• European Community (EC) Number: 259-299-3
• NSC Number: 22478
• UNII: BGX2I4IB38
• DSSTox Substance ID: DTXSID50203180
• Nikkaji Number: J113.433G
• Wikidata: Q72435061
• Mol file: 54711-21-6.mol

Synonyms:54711-21-6;5-Amino-4-cyano-3-cyanomethylpyrazole;5-Amino-4-cyano-3-(cyanomethyl)pyrazole;1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-;5-Amino-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile;3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile;3-Cyanomethyl-4-cyano-5-aminopyrazole;5-Amino-4-cyano-1H-pyrazole-3-acetonitrile;4-Pyrazolecarbonitrile, 5-amino-3-cyanomethyl-;5-Amino-3-cyanomethyl-1H-pyrazole-4-carbonitrile;EINECS 259-299-3;MFCD00022387;NSC 22478;3-amino-4-cyano-5-cyanomethylpyrazole;BGX2I4IB38;AI3-61179;5-amino-3-(cyanomethyl)-1h-pyrazol-4-yl cyanide;NSC-22478;5-Amino-4-cyanopyrazole-3-acetonitrile;NSC22478;Bionet2_000176;UNII-BGX2I4IB38;SCHEMBL1925861;DTXSID50203180;HMS1364H22;BBL027876;GEO-00107;STK302977;AKOS000122105;AKOS000268357;AT17132;3-amino-4-cyano-5-cyanomethyl-pyrazole;5-amino-4-cyano-3-cyanomethyl pyrazole;AC-24302;TS-00056;LS-128074;4-Cyano-5-amino-1H-pyrazole-3-acetonitrile;A7952;CS-0158488;FT-0620004;EN300-02689;2D-010;AK-830/25033008;PYRAZOLE-3-ACETONITRILE, 5-AMINO-4-CYANO-;W-200422;Z56779118;5-Amino-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile #;F1930-0023

Chemical Property of 1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-

Chemical Property:

• Vapor Pressure: 5.96E-11mmHg at 25°C
• Melting Point: 198-200 °C
• Refractive Index: 1.617
• Boiling Point: 520.9 °C at 760 mmHg
• PKA: 10.30±0.50(Predicted)
• Flash Point: 268.8 °C
• PSA: 102.28000
• Density: 1.43 g/cm³
• LogP: 0.51086
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 147.05449518
• Heavy Atom Count: 11
• Complexity: 230

Purity/Quality:

95% ^*data from raw suppliers

5-Amino-4-cyano-3-cyanomethylpyrazole 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 23/24/25
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C#N)C1=C(C(=NN1)N)C#N
• Uses: 5-Amino-4-cyano-3-(cyanomethyl)pyrazole is a useful research reagent for the preparation of other aminopyrazole and pyrazolopyridine derivatives with anxiolytic activity for the treatment of anxiety related disorders.

Technology Process of 1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-

There total 7 articles about 1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano- 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: 86.0%

1,1,3-tricyano-2-amino-1-propene (868-54-2) → 5-amino-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile (54711-21-6)

Guidance literature:

With hydrazine hydrate; In water; for 0.5h; Reflux;

Reference yield: 20.0%

malononitrile (109-77-3) → 3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile (54711-21-6)

Guidance literature:

With hydrazine; In ethanol; for 0.25h;

Reference yield:

malononitrile (109-77-3) → 5-amino-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile (54711-21-6)

Guidance literature:

With hydrazine hydrate;

DOI:10.1021/ja01519a044 DOI:10.1021/jo01089a019

upstream raw materials:

1,1,3-tricyano-2-amino-1-propene

malononitrile

hydrazine hydrate

ethanol

Downstream raw materials:

3-amino-4-oxo-4,5-dihydro-1H-pyrazolo[4,3-c]pyridine-7-carboxylic acid

2-[4,6-bis(benzylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]acetonitrile

2-[6-(benzylsulfanyl)-4-(benzothiazol-2-yl-amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]acetonitrile

2-[6-(benzylsulfanyl)-4-(4-chlorophenylamino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]acetonitrile