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Diethyl Oxalate → ethyl 1-butyl-5-[2-(propylthio)ethyl]-1H-pyrazole-3-carboxylate

HRID 1360485
Notes
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Reaction equation

HRID 1360485 reaction equation
[CH2:1]([S:4][CH2:5][CH2:6][C:7](=O)[CH3:8])[CH2:2][CH3:3].[C:10]([O:17][CH2:18][CH3:19])(=[O:16])[C:11](OCC)=O.CC(C)([O-])C.[Na+].C([O-])(=O)C.[K+].[CH2:31]([NH:35][NH2:36])[CH2:32][CH2:33][CH3:34].C(=O)([O-])[O-].[Na+].[Na+]>C(O)C.C(O)(=O)C>[CH2:31]([N:35]1[C:7]([CH2:6][CH2:5][S:4][CH2:1][CH2:2][CH3:3])=[CH:8][C:11]([C:10]([O:17][CH2:18][CH3:19])=[O:16])=[N:36]1)[CH2:32][CH2:33][CH3:34]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

9

Reactant 6

HCID 7268Diethyl OxalateHCID 10340Sodium CarbonateHCID 77064ButylhydrazineHCID 517044Potassium AcetateHCID 132752804-(Propylthio)butan-2-oneHCID 23676156Sodium t-butoxide

Product 1

HCID 66958677
ethyl 1-butyl-5-[2-(propylthio)ethyl]-1H-pyrazole-3-carboxylate
Yield 57.8%

Reagents, catalysts & solvents 2

HCID 176Acetic AcidSolventHCID 702EthanolSolvent

Procedure

A neat mixture of 4-(propylthio)butan-2-one (9.00 g, 61.5 mmol) and diethyl oxalate (9.00 g, 61.5 mmol) was added dropwise to a stirred solution of sodium tert-butoxide (5.90 g, 61.5 mmol) in ethanol (44 mL) at ambient temperature. Following the addition, the reaction was stirred for two hours. Acetic acid (35 mL) was added, followed by potassium acetate (7.24 g, 73.8 mmol). The mixture was cooled in a cold water bath. Butylhydrazine (11.0 g, 61.5 mmol) was added in portions. After 15 minutes, the mixture was allowed to warm to ambient temperature and was stirred for 2 hours. The volatiles were removed under reduced pressure to yield an oil. Saturated aqueous sodium carbonate was added to the oil until a pH of 10 was reached. The mixture was extracted with dichloromethane (3×50 mL). The combined organic layers were washed with brine, dried over sodium sulfate, filtered, and concentrated under reduced pressure. The orange oil was purified by flash chromatography (silica gel, elution with 20% ethyl acetate in hexanes) to provide 10.6 g of ethyl 1-butyl-5-[2-(propylthio)ethyl]-1H-pyrazole-3-carboxylate as an orange oil.

Workup

  1. additionthe addition
  2. temperatureThe mixture was cooled in a cold water bath
  3. waitAfter 15 minutes
  4. stirringwas stirred for 2 hours
  5. customThe volatiles were removed under reduced pressure
  6. customto yield an oil
  7. extractionThe mixture was extracted with dichloromethane (3×50 mL)
  8. washThe combined organic layers were washed with brine
  9. dry with materialdried over sodium sulfate
  10. filtrationfiltered
  11. concentrationconcentrated under reduced pressure
  12. customThe orange oil was purified by flash chromatography (silica gel, elution with 20% ethyl acetate in hexanes)

Sources & evidence

ORD record
ord-b8890a3add4c452783797298c8107d4a
Source dataset
uspto-grants-2011_02
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US07879849B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes