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CAS No. : | 6963-62-8 | MDL No. : | MFCD01927509 |
Formula : | C12H12N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BQUUXGPEWAUSLS-UHFFFAOYSA-N |
M.W : | 216.24 | Pubchem ID : | 244544 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.11 |
TPSA : | 54.98 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 2.39 |
Log Po/w (WLOGP) : | 2.25 |
Log Po/w (MLOGP) : | 1.61 |
Log Po/w (SILICOS-IT) : | 2.74 |
Consensus Log Po/w : | 2.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.93 |
Solubility : | 0.253 mg/ml ; 0.00117 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.19 |
Solubility : | 0.141 mg/ml ; 0.000652 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.24 |
Solubility : | 0.0124 mg/ml ; 0.0000574 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.3 |
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 |
---|---|---|
96% | at 80℃; for 0.25 h; Microwave irradiation | General procedure: In a 10mL microwave glass vial containing EtOH (1mL), was added pyrazoline 6 (0.1mmol) followed by Cs2CO3 (16.5mg, 0.05mmol, 0.5 equiv) and the resulting mixture was subjected to microwave irradiation for 10–15minat 80°C until the completion of reaction (monitored by TLC). After removal of EtOH in vacuo, the residue was treated with water (10mL) and the aqueous layer was extracted with EtOAc (2×10mL). The combined organic layer was dried over anhydrous Na2SO4, filtered and the filtrate was then concentrated in vacuo. The residue was recrystallized from EtOAc/hexane (1:1) to obtain pure 5 in quantitative yields. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | at 0℃; for 4 h; | General procedure: To a stirred solution of arylidenemalonate 4 (0.5 mmol) and a -diazo- b -ketosulfone 2 (143 mg, 0.6 mmol, 1.2 equiv) in dry EtOH(5 mL) was added Cs2CO3 (245 mg, 0.75 mmol, 1.5 equiv) at 0C andthe resulting mixture was stirred until the reaction was complete(monitored by TLC). Then the reaction mixture was concentrated invacuo and the crude residue was directly subjected to silica gel column chromatography (pet ether/ethyl acetate: 8/2) to affordpure pyrazole carboxylate 5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | at 0℃; for 1.5 h; | General procedure: To a stirred solution of 7 (0.5mmol, 1 equiv) and α-diazo-β-ketosulfone 2 (143mg, 0.6mmol, 1.2 equiv) in dry EtOH (5mL) was added NaOEt (51mg, 0.75mmol, 1.5 equiv) at 0°C and the resulting mixture was stirred at the same temperature until the reaction was complete (monitored by TLC). Then the reaction mixture was concentrated in vacuo and the crude residue was directly subjected to silica gel column chromatography (pet ether/ethyl acetate: 8/2) to afford pure 3, 5 or 8. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | at 0℃; for 1 h; | General procedure: To a stirred solution of arylidenemalonate 4 (0.5 mmol) and a -diazo- b -ketosulfone 2 (143 mg, 0.6 mmol, 1.2 equiv) in dry EtOH(5 mL) was added Cs2CO3 (245 mg, 0.75 mmol, 1.5 equiv) at 0C andthe resulting mixture was stirred until the reaction was complete(monitored by TLC). Then the reaction mixture was concentrated invacuo and the crude residue was directly subjected to silica gel column chromatography (pet ether/ethyl acetate: 8/2) to affordpure pyrazole carboxylate 5. |
18% | at 0℃; for 5 h; | General procedure: To a stirred solution of arylidenemalonate 4 (0.5 mmol) and a -diazo- b -ketosulfone 2 (143 mg, 0.6 mmol, 1.2 equiv) in dry EtOH(5 mL) was added Cs2CO3 (245 mg, 0.75 mmol, 1.5 equiv) at 0C andthe resulting mixture was stirred until the reaction was complete(monitored by TLC). Then the reaction mixture was concentrated invacuo and the crude residue was directly subjected to silica gel column chromatography (pet ether/ethyl acetate: 8/2) to affordpure pyrazole carboxylate 5. |
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