1H-Pyrazole-3-methanol, 5-[4-(methylsulfonyl)phenyl]-1-(phenylmethyl)-

Base Information

• Chemical Name: 1H-Pyrazole-3-methanol, 5-[4-(methylsulfonyl)phenyl]-1-(phenylmethyl)-
• CAS No.: 654058-51-2
• Molecular Formula: C18H18N2O3S
• Molecular Weight: 342.419
• DSSTox Substance ID: DTXSID30435482
• Wikidata: Q82250462
• ChEMBL ID: CHEMBL304390

Synonyms:654058-51-2;1H-Pyrazole-3-methanol, 5-[4-(methylsulfonyl)phenyl]-1-(phenylmethyl)-;CHEMBL304390;SCHEMBL5149159;DTXSID30435482

Chemical Property of 1H-Pyrazole-3-methanol, 5-[4-(methylsulfonyl)phenyl]-1-(phenylmethyl)-

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 342.10381361
• Heavy Atom Count: 24
• Complexity: 491

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NN2CC3=CC=CC=C3)CO

Technology Process of 1H-Pyrazole-3-methanol, 5-[4-(methylsulfonyl)phenyl]-1-(phenylmethyl)-

There total 4 articles about 1H-Pyrazole-3-methanol, 5-[4-(methylsulfonyl)phenyl]-1-(phenylmethyl)- 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: 66.0%

(5-(4-methylthiophenyl)-1-benzylpyrazol-3-yl)methanol (654058-92-1) → [1-benzyl-5-(4-methanesulfonyl-phenyl)-1H-pyrazol-3-yl]-methanol (654058-51-2)

Guidance literature:

With oxone; In methanol; at 20 ℃;

DOI:10.1021/jm030276s

Reference yield:

4-(Methylthio)acetophenone (1778-09-2) → [1-benzyl-5-(4-methanesulfonyl-phenyl)-1H-pyrazol-3-yl]-methanol (654058-51-2)

Guidance literature:

Multi-step reaction with 4 steps

1: 79 percent / sodium methoxide / toluene / 2 h / 20 °C

2: 70 percent / trifluoroacetic acid / methanol / 70 °C

3: 100 percent / LiAlH₄ / tetrahydrofuran / 20 °C

4: 66 percent / aq. Oxone(R) / methanol / 20 °C

With lithium aluminium tetrahydride; oxone; sodium methylate; trifluoroacetic acid; In tetrahydrofuran; methanol; toluene;

DOI:10.1021/jm030276s

Reference yield:

methyl (2Z)-2-hydroxy-4-(4-methylthiophenyl)-4-oxobut-2-enoate (346684-15-9) → [1-benzyl-5-(4-methanesulfonyl-phenyl)-1H-pyrazol-3-yl]-methanol (654058-51-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 70 percent / trifluoroacetic acid / methanol / 70 °C

2: 100 percent / LiAlH₄ / tetrahydrofuran / 20 °C

3: 66 percent / aq. Oxone(R) / methanol / 20 °C

With lithium aluminium tetrahydride; oxone; trifluoroacetic acid; In tetrahydrofuran; methanol;

DOI:10.1021/jm030276s

upstream raw materials:

(5-(4-methylthiophenyl)-1-benzylpyrazol-3-yl)methanol

4-(Methylthio)acetophenone

methyl (2Z)-2-hydroxy-4-(4-methylthiophenyl)-4-oxobut-2-enoate

methyl 5-(4-methylthiophenyl)-1-benzylpyrazole-3-carboxylate

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