3-Isopropyl-1H-pyrazole

Base Information

• Chemical Name: 3-Isopropyl-1H-pyrazole
• CAS No.: 49633-25-2
• Molecular Formula: C6H10N2
• Molecular Weight: 110.159
• Hs Code.: 2933199090
• European Community (EC) Number: 810-086-9
• DSSTox Substance ID: DTXSID10482459
• Nikkaji Number: J1.049.070G
• Wikidata: Q72486239
• Mol file: 49633-25-2.mol

Synonyms:3-Isopropyl-1H-pyrazole;49633-25-2;3-Isopropylpyrazole;5-Isopropyl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;1H-Pyrazole, 3-(1-methylethyl)-;3-(1-methylethyl)-pyrazole;isopropylpyrazole;3(5)-isopropyl-1H-pyrazole;3-(propan-2-yl)-1H-pyrazole;3-(1-methylethyl)-1H-Pyrazole;3-i-propyl-1H-pyrazole;SCHEMBL75618;AMY4738;DTXSID10482459;ZICRALLMHKILDG-UHFFFAOYSA-N;MFCD08701139;MFCD16556133;AKOS003673889;AKOS005174606;SB16020;SY025107;TS-01542;3-isopropyl-1H-pyrazole;A7390;CS-0054479;FT-0659608;EN300-64007;Z815437700

Chemical Property of 3-Isopropyl-1H-pyrazole

Chemical Property:

• Vapor Pressure: 0.379mmHg at 25°C
• Refractive Index: 1.505
• Boiling Point: 204.322 °C at 760 mmHg
• PKA: 14.32±0.10(Predicted)
• Flash Point: 82.523 °C
• PSA: 28.68000
• Density: 0.992 g/cm³
• LogP: 1.53310
• Storage Temp.: Room temperature.
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 110.084398327
• Heavy Atom Count: 8
• Complexity: 70.9

Purity/Quality:

98%min ^*data from raw suppliers

3-Isopropyl-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC=NN1

Technology Process of 3-Isopropyl-1H-pyrazole

There total 1 articles about 3-Isopropyl-1H-pyrazole 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:

α,γ-dipyrrolidinylglutaronitrile (107073-66-5) + isopropyl bromide (75-26-3) → NH-pyrazole (288-13-1) + 3-isopropyl-1H-pyrazole (49633-25-2)

Guidance literature:

With hydrazine hydrate; lithium diisopropyl amide; Yield given. Multistep reaction. Yields of byproduct given; 1.) THF, HMPA, -78 deg C, 1 h, 2.) ethanol, water, 75 deg C, 5 h;

DOI:10.3987/R-1986-04-1075

Reference yield: 85.0%

3-isopropyl-1H-pyrazole (49633-25-2) + Benzyl bromoacetate (5437-45-6) → benzyl 2-(3-isopropylpyrazol-1-yl)acetate

Guidance literature:

3-isopropyl-1H-pyrazole; With potassium carbonate; In acetonitrile; at 20 ℃; for 0.5h;

Benzyl bromoacetate; In acetonitrile; at 60 ℃;

Reference yield: 78.0%

3-isopropyl-1H-pyrazole (49633-25-2) + 2-bromo-1,3-diphenylpropane-1,3-dione (728-84-7) → C21H20N2O2

Guidance literature:

at 45 ℃; for 14.08h;

upstream raw materials:

α,γ-dipyrrolidinylglutaronitrile

isopropyl bromide

Downstream raw materials:

4-bromo-3-isopropyl-1H-pyrazole

methyl 2-chloro-4-(3-isopropyll-1H-pyrazol-1-yl)benzoate

C₂₄H₂₄ClN₃O₃

C₂₅H₂₇N₃O₃

Refernces