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CAS No. : | 42098-25-9 | MDL No. : | MFCD21607270 |
Formula : | C4H4ClN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | POXLZEWCWNUVDW-UHFFFAOYSA-N |
M.W : | 161.55 | Pubchem ID : | 12344836 |
Synonyms : |
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Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
83% | With diisopropylethylamine; In ethanol; at 130℃; for 1h;Microwave irradiation; | Example 56 3,3-Difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine A mixture of 5-chloro-1-methyl-4-nitro-1H-pyrazole (0.1 g, 4.5 mmol), <strong>[496807-97-7]3,3-difluoropiperidine hydrochloride</strong> (0.14 g, 0.93 mmol) and DIPEA (0.5 mL, 2.8 mmol) in EtOH (3 mL) was heated at 130 C. in a microwave for 1 hr. Additional DIPEA (0.5 mL, 2.8 mmol) and <strong>[496807-97-7]3,3-difluoropiperidine hydrochloride</strong> (0.29 g, 1.8 mmol) were added and the mixture was heated at 130 C. in a microwave for 2 hr. The solvent was removed under reduced pressure and the crude product was purified via silica gel column chromatography (0-60% EtOAc/isohexane) to yield 3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine as a yellow oil (127 mg, 83%). 1H NMR (400 MHz, CDCl3) delta 8.04 (s, 1H), 3.80 (s, 3H), 3.41-3.29 (m, 2H), 3.26-3.04 (m, 2H), 2.17-2.03 (m, 2H), 1.97-1.88 (m, 2H). |
83% | With N-ethyl-N,N-diisopropylamine; In ethanol; at 130℃; for 3h;Microwave irradiation; | Example 56 3,3-Difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine A mixture of 5-chloro-1-methyl-4-nitro-1H-pyrazole from Example 1 (0.1 g, 4.5 mmol), <strong>[496807-97-7]3,3-difluoropiperidine hydrochloride</strong> (0.14 g, 0.93 mmol) and DIPEA (0.5 mL, 2.8 mmol) in EtOH (3 mL) was heated at 130 C. in a microwave for 1 hr. Additional DIPEA (0.5 mL, 2.8 mmol) and <strong>[496807-97-7]3,3-difluoropiperidine hydrochloride</strong> (0.29 g, 1.8 mmol) were added and the mixture was heated at 130 C. in a microwave for 2 hr. The solvent was removed under reduced pressure and the crude product was purified via silica gel column chromatography (0-60% EtOAc/isohexane) to yield 3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine as a yellow oil (127 mg, 83%). 1H NMR (400 MHz, CDCl3) delta 8.04 (s, 1H), 3.80 (s, 3H), 3.41-3.29 (m, 2H), 3.26-3.04 (m, 2H), 2.17-2.03 (m, 2H), 1.97-1.88 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With N-ethyl-N,N-diisopropylamine; In ethanol; at 140℃; for 5h; | Step A. (+-)-1-(1-Methyl-4-nitro-1H-pyrazol-5-yl)-3-(trifluoromethyl)piperazine A mixture of (+-)-<strong>[131922-05-9]2-(trifluoromethyl)piperazine</strong> (1 g, 6.2 mmol), 5-chloro-1-methyl-4-nitro-1H-pyrazole (2.1 g, 13 mmol), DIPEA (2.4 g, 18.6 mmol) in EtOH (10 mL) was heated in a microwave oven at 140 C. for 5 hours. The reaction mixture was concentrated under reduced pressure to give a residue. The residue was purified by silica gel chromatography using DCM/MeOH (10:1) as eluting solvents to afford (+-)-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)-3-(trifluoromethyl)piperazine as a yellow oil (1.8 g, 99%). MS (ESI) m/z: 280 [M+H+]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.7% | With potassium carbonate; In dimethyl sulfoxide; at 75℃; for 3h;Inert atmosphere; | Potassium carbonate (15.40 g, 111.42 mmol) was added in one portion to a stirred, RT solution of 5-chloro-l-methyl-4-nitro-pyrazole (6.0 g, 37.140 mmol) and tert-butyl methyl melonate (8.74 g, 50.139 mmol) in anhydrous DMSO (100 mL) under nitrogen. The mixture was heated at 75 °C for 3 hours before being cooled and allowed to stand at RT overnight. The mixture was poured into water (500 mL), acidified with 2N HC1 (80ml, PH 5) and extracted with EtOAc (2 x 250 mL, 2x200ml). The combined organics were dried (MgS04) and the solvent removed under reduced pressure. The residue was purified via silica gel chromatography (0 - 30percent EtOAc/heptane) to afford 1-tert-butyl 3-methyl 2-(l-methyl-4- nitro-lH-pyrazol-5-yl)malonate as a colorless solid (10.3g, 92.7percent). |
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