Phenyl-(1,3,5-trimethylpyrazol-4-yl)methanone

Base Information

• Chemical Name: Phenyl-(1,3,5-trimethylpyrazol-4-yl)methanone
• CAS No.: 31539-68-1
• Molecular Formula: C₁₃H₁₄N₂O
• Molecular Weight: 214.267
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID70396967
• Nikkaji Number: J1.500.204B
• Wikidata: Q82197953
• Mol file: 31539-68-1.mol

Synonyms:31539-68-1;Phenyl-(1,3,5-trimethylpyrazol-4-yl)methanone;PHENYL(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)METHANONE;AKOS PAO-0433;4-Benzoyl-1,3,5-trimethyl-1H-pyrazole;SCHEMBL16460709;DTXSID70396967;MFCD00455788;AKOS003673330;BS-37706;CS-0362598

Chemical Property of Phenyl-(1,3,5-trimethylpyrazol-4-yl)methanone

Chemical Property:

• Vapor Pressure: 0.00127mmHg at 25°C
• Boiling Point: 298.5°C at 760 mmHg
• PKA: 1.12±0.10(Predicted)
• Flash Point: 134.3°C
• PSA: 34.89000
• Density: 1.09g/cm³
• LogP: 2.26790
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 214.110613074
• Heavy Atom Count: 16
• Complexity: 261

Purity/Quality:

99% ^*data from raw suppliers

phenyl(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(=NN1C)C)C(=O)C2=CC=CC=C2

Technology Process of Phenyl-(1,3,5-trimethylpyrazol-4-yl)methanone

There total 5 articles about Phenyl-(1,3,5-trimethylpyrazol-4-yl)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: 62.0%

methylhydrazine (60-34-4) + 3-benzoyl-4-(methylamino)-3-penten-2-one (108086-92-6) → 4-acetyl-1,3-dimethyl-5-phenylpyrazole (77435-41-7) + 4-benzoyl-1,3,5-trimethylpyrazole (31539-68-1)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 48h;

DOI:10.1002/jhet.5570380116

Reference yield:

N-tert-butyl-4-amino-3-penten-2-one (59487-13-7) → 4-benzoyl-1,3,5-trimethylpyrazole (31539-68-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 63 percent / Et₃N; pyridine / tetrahydrofuran / 48 h / Heating

2: 79 percent / CH₂Cl₂ / 48 h

3: 20 percent / tetrahydrofuran / 48 h / 20 °C

With pyridine; triethylamine; In tetrahydrofuran; dichloromethane;

DOI:10.1002/jhet.5570380116

Reference yield:

benzoyl chloride (98-88-4) → 4-benzoyl-1,3,5-trimethylpyrazole (31539-68-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 63 percent / Et₃N; pyridine / tetrahydrofuran / 48 h / Heating

2: 79 percent / CH₂Cl₂ / 48 h

3: 20 percent / tetrahydrofuran / 48 h / 20 °C

With pyridine; triethylamine; In tetrahydrofuran; dichloromethane;

DOI:10.1002/jhet.5570380116

upstream raw materials:

methylhydrazine

3-benzoyl-4-(methylamino)-3-penten-2-one

N-tert-butyl-4-amino-3-penten-2-one

benzoyl chloride

Refernces