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CAS No. : | 5453-07-6 | MDL No. : | MFCD02020550 |
Formula : | C5H6N4 | Boiling Point : | 429.4°C at 760 mmHg |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 122.13 | Pubchem ID : | 227460 |
Synonyms : |
|
TPSA :Topological Polar Surface Area | 78.5 | H-Bond Acceptor Count : | 3 |
XLogP3 : | 0.5 | H-Bond Donor Count : | 2 |
SP3 : | 0.20 | Rotatable Bond Count : | 0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | at 20℃; Reflux | 5-amino-3-methyl-lH-pyrazole-4-carbonitrile [00148] Hydrazine hydrate (4.5 mL, 92 mmol) was placed in a 50 mL round bottom flask. While stirring at rt, (l-ethoxyethylidene)malononitrile (5.0 g, 37 mmol) was added in portions. After half the material had been added, the flask was placed in an ice-water bath. Upon completion of addition, a precipitate had begun to form and the reaction flask was removed from the ice-water bath and heated at reflux for 2h, then cooled to rt. The resulting solution was briefly cooled in an ice-water bath and then sonicated for a few moments to induce crystallization. Solids were collected by filtration, washed with water and then dried in vacuo to give 5-amino-3-methyl-lH-pyrazole-4-carbonitrile (2.69 g. 60percent). 1H MR (300 MHz, d6- DMSO) 6 3.31 (s, 3H). |
51% | With hydrazine In ethanol at 0 - 80℃; | Step 2: 5-amino-3-methyl-1H-pyrazole-4-carbonitrile To a solution of hydrazine H2NNH2 (3.7 g, 74 mmol) in EtOH (5 mL), 2-(1-ethoxy-ethylidene)-malononitrile (5.0 g, 37 mmol) was added in portion at 0° C. Then the mixture was heated to 80° C. for 1.5 hrs. Then the mixture was cooled to room temperature, added H2O, cooled with ice/water bath and filtered to give 5-amino-3-methyl-1H-pyrazole-4-carbonitrile (2.3 g, yield 51percent) as a yellow solid. |
8 g | With hydrazine hydrate In ethanol at 95℃; for 3.00 h; | To a solution of 2-(l-ethoxyethylidene)propanedinitrile (17 g, crude) in ethanol (100 ml) was added N2H4H2O (11.6 g, 185.60 mmol), and the reaction mixture was stirred for 3 h at 95°C in an oil bath. The resulting mixture was concentrated in vacuo to give a residue, which was purified by silica gel column chromatography with 2 percent to 10 percent methanol in dichloromethane to afford 5-amino-3-methyl-lH- pyrazole-4-carbonitrile as a white solid (8 g). LC/MS (ES, m/z):[M+H]+ 123.1. |
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