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CAS No. : | 5453-07-6 | MDL No. : | MFCD02020550 |
Formula : | C5H6N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CRRHJAMDQMQGKG-UHFFFAOYSA-N |
M.W : | 122.13 g/mol | Pubchem ID : | 227460 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 32.67 |
TPSA : | 78.49 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 0.43 |
Log Po/w (XLOGP3) : | 0.54 |
Log Po/w (WLOGP) : | 0.18 |
Log Po/w (MLOGP) : | -0.8 |
Log Po/w (SILICOS-IT) : | 0.65 |
Consensus Log Po/w : | 0.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.35 |
Solubility : | 5.47 mg/ml ; 0.0448 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.76 |
Solubility : | 2.12 mg/ml ; 0.0174 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.3 |
Solubility : | 6.08 mg/ml ; 0.0498 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
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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* 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 |
---|---|---|
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 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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