1-(1,5-dimethyl-1H-pyrazol-4-yl)ethanone

Base Information

• Chemical Name: 1-(1,5-dimethyl-1H-pyrazol-4-yl)ethanone
• CAS No.: 21686-05-5
• Molecular Formula: C7H10 N2 O
• Molecular Weight: 138.17
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID30427120
• Wikidata: Q82239851
• Mol file: 21686-05-5.mol

Synonyms:1-(1,5-dimethyl-1H-pyrazol-4-yl)ethanone;21686-05-5;1-(1,5-dimethylpyrazol-4-yl)ethanone;1-(1,5-Dimethyl-1H-pyrazol-4-yl)-ethanone;1-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one;SCHEMBL1641560;DTXSID30427120;TXXZNYALZCZZSY-UHFFFAOYSA-N;MFCD03419815;STK312429;AKOS000308123;AM803523;AS-64632;BB 0219882;FT-0702613;EN300-26899;1-(1,5-DIMETHYL-1H-PYRAZOL-4-YL)-1-ETHANONE;Z235418366

Chemical Property of 1-(1,5-dimethyl-1H-pyrazol-4-yl)ethanone

Chemical Property:

• Vapor Pressure: 0.061mmHg at 25°C
• Melting Point: 78-79 °C
• Refractive Index: 1.536
• Boiling Point: 231.8°C at 760 mmHg
• PKA: 0.41±0.10(Predicted)
• Flash Point: 94°C
• PSA: 34.89000
• Density: 1.09g/cm³
• LogP: 0.93110
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.079312947
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

98%min ^*data from raw suppliers

1-(1,5-dimethyl-1H-pyrazol-4-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(1,5-dimethyl-1H-pyrazol-4-yl)ethanone

There total 9 articles about 1-(1,5-dimethyl-1H-pyrazol-4-yl)ethanone 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: 97.0%

N,N-dimethyl-formamide dimethyl acetal (4637-24-5) + methylhydrazine (60-34-4) + acetylacetone (123-54-6,81235-32-7) → 1-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one (21686-05-5)

Guidance literature:

With 2,2,2-trifluoroethanol; at 0 - 20 ℃; for 0.0833333h; regioselective reaction;

DOI:10.1016/j.jfluchem.2011.07.014

Reference yield: 90.0%

ethoxylideneacetylacetone (33884-41-2) + methylhydrazine (60-34-4) → 1-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one (21686-05-5)

Guidance literature:

With hydrogenchloride; In methanol; for 0.5h; Ambient temperature;

DOI:10.1002/jhet.5570230157

Reference yield: 25.0%

3-(aminomethylene)pentane-2,4-dione (71591-87-2) + methylhydrazine (60-34-4) → 1-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one (21686-05-5)

Guidance literature:

In ethanol; at 20 ℃; for 24h;

DOI:10.1055/s-2004-817788

upstream raw materials:

ethoxylideneacetylacetone

methylhydrazine

3-dimethylaminomethylenepentane-2,4-dione

1-(3-methyl-1H-pyrazol-4-yl)ethanone

Downstream raw materials:

1,5-dimethylpyrazole-4-carboxylic acid

1,5-dimethyl-4-nitro-1H-pyrazole

4,4-difluro-1-(1,5-dimethyl-1H-pyrazol-4-yl)butane-1,3-dione

1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione