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CAS No. : | 20583-33-9 | MDL No. : | MFCD10686790 |
Formula : | C5H6N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BHTZCIGVYSJBQB-UHFFFAOYSA-N |
M.W : | 110.11 | Pubchem ID : | 333471 |
Synonyms : |
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Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | at -78 - 20℃; for 18 h; Inert atmosphere | (iv) To a solution of tert-butyl 3-(methoxy(methyl)carbamoyl)-1H-pyrazole-1-carboxylate(2.5 g, 9.8 mmol) in dry THF (15 mL) at -78°C under N2 atmosphere, methyl magnesium bromide(50 mL, 3M solution) was added drop wise and stirred at that temperature for 2 h. Thenallowed the reaction to reach room temperature and continued stirring for 16 h. After TLCshowed completion, the reaction was quenched with saturated ammonium chloride solution(25 mL) and extracted with EtOAc (3 x 100 mL). The combined organic layer was dried overanhydrous Na2SO4 and concentrated under reduced pressure to obtain 1-(1H-pyrazol-3-yl) ethan-1-one (1.0 g, 92percent yield), as a semisolid; 1H NMR (400 MHz, CDCl3): δ 8.20 (brs, 1H),7.64 (d, J = 1.6 Hz, 1H), 6.85 (d, J = 1.2 Hz, 1H), 2.59 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | at 20 - 30℃; for 3 h; | Example 18, Step A[00172] To a solution of but-3-yn-2-one (20.4 g, 300 mmol) in THF (250 mL) was added dropwise trimethylsilyldiazomethane ( 50 mL, 2M in hexane, 300 mmol) at 20-30°C with ice bath cooling (delayed exotherm observed). The reaction mixture was stirred for 3 hours at rt. Water was added (500mL) and the mixture extracted with EtOAc. The combined organic layer was dried over Na2S04, filtered and the filtrate concentrated in vacuo to afford product 18b (31 g, 94percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
13% | With potassium carbonate In acetonitrile at 20℃; for 72 h; | Preparation 72 1-(1 -methyl- lH-pyrazol-5-yl)ethanone Iodomethane (4.68 mL, 74.8 mmol) was added to a stirred mixture of l-(lH-pyrazol-5- yl)ethanone (8.24g, 74.8 mmol) and potassium carbonate (20.58 g, 149 mmol) in acetonitrile (50 mL). The mixture was left to stir at rt for 3 days. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The combined organic layers were washed with brine, dried over magnesium sulfate, filtered and concentrated in vacuo. The crude product was purified using silica gel column chromatography (5: 1-2: 1 hexane/ethyl acetate, linear gradient) to afford 1 -(1 -methyl- 1H- pyrazol-5-yl)ethanone (1.20 g, 9.67 mmol, 13 percent yield) (less polar component, first to elute) and 1-(1 -methyl- lH-pyrazol-3-yl)ethanone (5.40 g, 43.5 mmol, 58 percent yield) (more polar component, second to elute). Data for 1-(1 -methyl- lH-pyrazol-5-yl)ethanone : XH NMR (500MHz, CHLOROFORM-d) δ 7.47 (d, J=2.0 Hz, 1H), 6.83 (d, J=2.1 Hz, 1H), 4.17 (s, 3H), 2.52 (s, 3H). MS (M+H)+: 125.2. Data for 1-(1 -methyl- lH-pyrazol-3- yl)ethanone: NMR (500MHz, chloroform-d) δ 7.38 (d, J=2.3 Hz, 1H), 6.78 (d, J=2.4 Hz, 1H), 3.98 (s, 3H), 2.57 (s, 3H). MS (M+H)+: 125.2. |
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