4-Tert-butyl-3-(hydroxymethyl)-1H-pyrazol-5-OL

Base Information

• Chemical Name: 4-Tert-butyl-3-(hydroxymethyl)-1H-pyrazol-5-OL
• CAS No.: 265643-77-4
• Molecular Formula: C₈H₁₄N₂O₂
• Molecular Weight: 170.211
• DSSTox Substance ID: DTXSID10466077
• Wikidata: Q82292480
• Mol file: 265643-77-4.mol

Synonyms:4-TERT-BUTYL-3-(HYDROXYMETHYL)-1H-PYRAZOL-5-OL;265643-77-4;342652-78-2;4-tert-butyl-5-(hydroxymethyl)-1,2-dihydropyrazol-3-one;4-(tert-Butyl)-3-(hydroxymethyl)-1H-pyrazol-5-ol;SCHEMBL15203167;DTXSID10466077;UJRKYOQHTFEVTF-UHFFFAOYSA-N;MFCD08236785;AKOS006285511;AB44011;AS-80776;CS-0159149;FT-0718379;4-t-Butyl-3-(hydroxymethyl)-1H-pyrazol-5-ol;C90442;E81974;4-tert-butyl-5-(hydroxymethyl)-1, 2-dihydropyrazol-3-one;4-tert-Butyl-5-(hydroxymethyl)-1,2-dihydro-3H-pyrazol-3-one;4-(Tert-butyl)-5-(hydroxymethyl)-1,2-dihydro-3H-pyrazol-3-one

Chemical Property of 4-Tert-butyl-3-(hydroxymethyl)-1H-pyrazol-5-OL

Chemical Property:

• PSA: 69.14000
• LogP: 0.90510
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 170.105527694
• Heavy Atom Count: 12
• Complexity: 238

Purity/Quality:

98%min ^*data from raw suppliers

4-TERT-BUTYL-3-(HYDROXYMETHYL)-1H-PYRAZOL-5-OL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=C(NNC1=O)CO

Technology Process of 4-Tert-butyl-3-(hydroxymethyl)-1H-pyrazol-5-OL

There total 1 articles about 4-Tert-butyl-3-(hydroxymethyl)-1H-pyrazol-5-OL 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: 100.0%

3-(1,1-dimethyleth-1-yl)-4-hydroxy-2(5H)-furanone (114908-93-9) → 4-tert-butyl-3-hydroxy-5-hydroxymethylpyrazole (265643-77-4,342652-78-2)

Guidance literature:

With hydrazine hydrate; In ethanol; for 20h; Heating;

DOI:10.1021/jm040863t

Reference yield: 70.0%

p-toluenesulfonyl chloride (98-59-9) + 4-tert-butyl-3-hydroxy-5-hydroxymethylpyrazole (265643-77-4,342652-78-2) → 4-tert-butyl-3-(hydroxymethyl)-1H-pyrazol-5-yl 4-methylbenzenesulfonate (265643-78-5)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 20h;

Reference yield:

4-tert-butyl-3-hydroxy-5-hydroxymethylpyrazole (265643-77-4,342652-78-2) → 4-tert-butyl-5-formyl-3-[(4-methylphenyl)sulphonyloxy]pyrazole (265643-79-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 67 percent / Et₃N / CH₂Cl₂ / 16 h / 20 °C

2: 95 percent / MnO₂ / CHCl₃ / 24 h / Heating

With manganese(IV) oxide; triethylamine; In dichloromethane; chloroform;

DOI:10.1021/jm040863t

upstream raw materials:

3-(1,1-dimethyleth-1-yl)-4-hydroxy-2(5H)-furanone

Downstream raw materials:

4-tert-butyl-3-(hydroxymethyl)-1H-pyrazol-5-yl 4-methylbenzenesulfonate

4-tert-butyl-5-formyl-3-[(4-methylphenyl)sulphonyloxy]pyrazole

3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1H-1,2,4-triazol-5-ylmethoxy)pyrazolo[1,5-d][1,2,4]triazine

3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-[(4-methylphenyl)sulphonyloxy]pyrazolo[1,5-d][1,2,4]triazine