5-Amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

Base Information

• Chemical Name: 5-Amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
• CAS No.: 42754-62-1
• Molecular Formula: C10H7 Cl N4
• Molecular Weight: 218.645
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID60379820
• Nikkaji Number: J316.005J
• Wikidata: Q82169804
• Mol file: 42754-62-1.mol

Synonyms:5-Amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile;42754-62-1;3-amino-5-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile;1H-Pyrazole-4-carbonitrile,3-amino-5-(4-chlorophenyl)-;DTXSID60379820;MFCD02677738;CS-0452429;FT-0619990;5-(4-chlorophenyl)-3-aminopyrazole-4-carbonitrile;J-516710

Chemical Property of 5-Amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

Chemical Property:

• Vapor Pressure: 2.41E-12mmHg at 25°C
• Melting Point: 216 °C
• Boiling Point: 554.7°Cat760mmHg
• PKA: 10.38±0.50(Predicted)
• Flash Point: 289.3°C
• PSA: 78.49000
• Density: 1.48g/cm³
• LogP: 2.76518
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 218.0359239
• Heavy Atom Count: 15
• Complexity: 266

Purity/Quality:

99% ^*data from raw suppliers

5-Amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: Xn:Harmful
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=C(C(=NN2)N)C#N)Cl

Technology Process of 5-Amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

There total 9 articles about 5-Amino-3-(4-chlorophenyl)-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%

3-chloro-5-(4-chlorophenyl)-4-isothiazolecarbonitrile (28989-24-4) → 3-amino-5-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile (42754-62-1)

Guidance literature:

With hydrazine; at 20 ℃; for 0.5h;

DOI:10.1016/j.tet.2009.06.041

Reference yield: 91.0%

4-chlorobenzaldehyde (104-88-1) + malononitrile (109-77-3) → 5-Amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile (42754-62-1)

Guidance literature:

With hydrazine hydrate; at 30 ℃; for 0.5h; Green chemistry;

DOI:10.1007/s11164-017-2908-5

Reference yield: 90.01%

2-((4-chlorophenyl)(methoxy)methylene)malononitrile (5515-14-0) → 5-Amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile (42754-62-1)

Guidance literature:

With hydrazine hydrate; In ethanol; at 80 ℃; for 1h; Inert atmosphere;

DOI:10.3390/molecules25081948

upstream raw materials:

3-(4-Chlorophenyl)-2-cyano-3-morpholinoacrylonitrile

4-(4-chloro-thiobenzoyl)-morpholine

4-chlorobenzaldehyde

malononitrile

Downstream raw materials:

4-Amino-3-(4-chlorophenyl)pyrazolo<3,4-d>pyrimidine

2-(4-chlorophenyl)-5-(2-thienyl)pyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile

C₁₈H₈ClN₅S

2-(4-chlorophenyl)-7-(2-thienyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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