3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTER
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3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTER
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CAS No:
857530-80-4
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Formula:
C11H19BN2O2
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Chemical Name:
3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTER
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Synonyms:
3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTER;3,5-DIMETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE;3,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester;3,5-Dimethyl-pyrazole-4-boronic acid;3,5-Dimethyl-4-pyrazoleboronicacidpinacolester,3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2dioxaborolan-2-yl)-1H-pyrazole;3,5-Dimethylpyrazole-4-boronic acid pinacol ester,97%;5-DIMETHYLPYRAZOLE-4-BORONIC ACID PINACOL ESTER;3,5-Dimethyl-4-pyrazoleboronic acid pinacol ester
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CAS No:
3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTER Basic Attributes
222.09
222.153961
DTXSID80584510
2934999090
Safety Information
3
36/38
26
Xi
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTER Use and Manufacturing
An eleventh exemplary Intermediate D, Intermediate D-l 1, may be used to synthesize compounds of formula I, wherein R1 is heteroaryl substituted with three R4 substituents. To a solution of 3, 5 -dimethyl -4-(4, 4, 5, 5-tetramethyl-l, 3, 2-di ox aborol an-2-yl )- 1 //-pyrazol e (100 mg, 450 miho, 1.00 equiv), (2ri)-2-methyloxirane (392 mg, 6.75 mmol, 473 pL, 15.0 equiv) was added cesium carbonate (29.3 mg, 90.1 pmol, 0.20 equiv). The reaction mixture was stirred at 50 C for 16 h and was subsequently concentrated under vacuum to give a residue. The crude residue was purified by prep-TLC (Si02, petroleum ether: ethyl acetate = 1 : 1) to afford (2S)- - [3, 5- dimethyl -4- (4, 4, 5, 5 -tetramethyl-l, 3, 2-dioxaborolan-2-yl)pyrazol-l-yl]propan-2-ol (56.0 mg, 44.4% yield) as a yellow oil. LCMS [M + 1]: 281.3.A ninth exemplary Intermediate D, Intermediate D-9 may be used to synthesize compounds of formula I, wherein R1 is heteroaryl substituted with three R4 substituents. A mixture of 3, 5 -dimethyl -4-(4, 4, 5, 5-tetramethyl-l, 3, 2-di ox aborol an-2-yl )- 1 //-pyrazol e (100 mg, 450 pmol, 1.00 equiv), isopropyl iodide (306 mg, 1.80 mmol, 180 uL, 4.00 equiv) and cesium carbonate (587 mg, 1.80 mmol, 4.00 equiv) in acetonitrile (3.00 mL) was purged with nitrogen and subsequently stirred at 65 C for 4 h. The mixture was filtered and the solvent was removed in vacuo to afford 1 -isopropyl -3, 5-dimethyl-4-(4, 4, 5, 5-tetramethyl-l, 3, 2- dioxaborolan-2-yl)pyrazole (100 mg, 368 pmol, 81.8% yield, 97.3% purity) as a green oil. LC- MS [M+l]: 265.tert-butyl 5-(4-bromophenyl)-3-((tert-butoxycarbonyl)(4-hydroxy-2-methylphenyl)amino)-1H-pyrazole-1-carboxylate (100 mg, 0.18 mmol), Under a nitrogen atmosphere, 6.28 g of bromobenzene and 8.96 g of 6-Chloro-3-(3, 5-dimethyl-1H-pyrazol-4-yl)-1-(4-methoxybenzyl)-1H-pyrazolo-[3, 4-b]pyrazine A solution of the product from the previous step (60 mg, 0.15 mmol) in dioxane/H2O (6/2 mL) was treated with
Computed Properties
Molecular Weight:222.09
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:222.1539580
Monoisotopic Mass:222.1539580
Topological Polar Surface Area:47.1
Heavy Atom Count:16
Complexity:267
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTER
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