(5-Amino-1-phenyl-1H-pyrazol-4-YL)(4-bromophenyl)methanone

Base Information

• Chemical Name: (5-Amino-1-phenyl-1H-pyrazol-4-YL)(4-bromophenyl)methanone
• CAS No.: 618091-10-4
• Molecular Formula: C16H12BrN3O
• Molecular Weight: 342.19
• Hs Code.: 2933199090
• European Community (EC) Number: 651-042-7
• DSSTox Substance ID: DTXSID90399011
• Wikidata: Q82201306
• Mol file: 618091-10-4.mol

Synonyms:(5-AMINO-1-PHENYL-1H-PYRAZOL-4-YL)(4-BROMOPHENYL)METHANONE;618091-10-4;DTXSID90399011;MFCD03700398;AKOS024408726

Chemical Property of (5-Amino-1-phenyl-1H-pyrazol-4-YL)(4-bromophenyl)methanone

Chemical Property:

• PSA: 60.91000
• LogP: 4.02920
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 341.01637
• Heavy Atom Count: 21
• Complexity: 365

Purity/Quality:

99% ^*data from raw suppliers

(5-AMINO-1-PHENYL-1H-PYRAZOL-4-YL)(4-BROMOPHENYL)METHANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)C3=CC=C(C=C3)Br)N

Technology Process of (5-Amino-1-phenyl-1H-pyrazol-4-YL)(4-bromophenyl)methanone

There total 3 articles about (5-Amino-1-phenyl-1H-pyrazol-4-YL)(4-bromophenyl)methanone 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: 60.0%

2-(4-bromobenzoyl)-3-dimethylaminoacrylonitrile (52200-18-7) + phenylhydrazine (100-63-0) → (5-amino-1-phenyl-1H-pyrazol-4-yl)-(4-bromo-phenyl)-ketone (618091-10-4)

Guidance literature:

With triethylamine; In ethanol; Reflux;

DOI:10.1080/00304940809458119

Reference yield:

3-(4-bromophenyl)-3-oxopropanenitrile (4592-94-3) → (5-amino-1-phenyl-1H-pyrazol-4-yl)-(4-bromo-phenyl)-ketone (618091-10-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 150 °C

2: ethanol

With ethanol;

DOI:10.1021/ja01299a006

Reference yield:

3-anilino-2-(4-bromo-benzoyl)-acrylonitrile + phenylhydrazine (100-63-0) → (5-amino-1-phenyl-1H-pyrazol-4-yl)-(4-bromo-phenyl)-ketone (618091-10-4)

Guidance literature:

With ethanol;

DOI:10.1021/ja01299a006

upstream raw materials:

phenylhydrazine

3-(4-bromophenyl)-3-oxopropanenitrile

2-(4-bromobenzoyl)-3-dimethylaminoacrylonitrile

Downstream raw materials:

C₁₆H₁₁BrN₂O