5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carbonitrile

Base Information

• Chemical Name: 5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carbonitrile
• CAS No.: 71856-56-9
• Molecular Formula: C10H7BrN4
• Molecular Weight: 263.096
• DSSTox Substance ID: DTXSID90500584
• Nikkaji Number: J3.241.714K
• Wikidata: Q82352295
• Mol file: 71856-56-9.mol

Synonyms:5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carbonitrile;71856-56-9;5-AMINO-1-(3-BROMOPHENYL)PYRAZOLE-4-CARBONITRILE;1H-Pyrazole-4-carbonitrile, 5-amino-1-(3-bromophenyl)-;DTXSID90500584;WCA85656;MFCD11925713;AKOS009562953;AS-43064;FT-0763149;EN300-110252;Z431558252

Chemical Property of 5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carbonitrile

Chemical Property:

• PSA: 67.63000
• LogP: 2.66988
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 261.98541
• Heavy Atom Count: 15
• Complexity: 274

Purity/Quality:

99% ^*data from raw suppliers

5-Amino-1-(3-bromophenyl)-1H-pyrazole-4-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Br)N2C(=C(C=N2)C#N)N

Technology Process of 5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carbonitrile

There total 5 articles about 5-amino-1-(3-bromophenyl)-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: 68.0%

Ethoxymethylenemalononitrile (123-06-8) + 3-bromophenylhydrazine (40887-80-7) → 5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carbonitrile (71856-56-9)

Guidance literature:

In ethanol; for 1h; Heating;

DOI:10.1021/jm00113a031

Reference yield:

m-Bromoaniline (591-19-5) → 5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carbonitrile (71856-56-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaNO₂, HCl, 2.) SnCl₂, HCl / 1.) H₂O, 0 deg C, 2.) H₂O, RT, 1 h

2: ethanol / Heating

With hydrogenchloride; tin(ll) chloride; sodium nitrite; In ethanol;

DOI:10.1021/jm00113a031

Reference yield:

3-bromophenylhydrazine hydrochloride (27246-81-7) + Ethoxymethylenemalononitrile (123-06-8) → 5-amino-1-(3-bromophenyl)-1H-pyrazole-4-carbonitrile (71856-56-9)

Guidance literature:

3-bromophenylhydrazine hydrochloride; With sodium acetate; In ethanol; for 0.5h; Reflux;

Ethoxymethylenemalononitrile; In ethanol; for 1h; Reflux;

DOI:10.1016/j.bmcl.2011.09.134

upstream raw materials:

orthoformic acid triethyl ester

3-bromophenylhydrazine

malononitrile

Ethoxymethylenemalononitrile

Downstream raw materials:

4-Amino-1-(3-bromo-phenyl)-5-methyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-6-one

C₁₀H₆BrN₃

1-(3-bromophenyl)-4-(4,5-dihydro-1H-imidazol-2-yl)-1H-pyrazole

5-[1-(3-bromophenyl)-1H-pyrazole-4-yl]-1H-tetrazole

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