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Pyridine → N-tert-Butyl-3,5-di(difluoromethyl)-4-pyrazolecarboxylic acid ethyl ester

HRID 626287
Notes
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Reaction equation

HRID 626287 reaction equation
B(F)(F)F.CCOCC.CN(C(F)(F)C(F)F)C.FC(F)C(=O)CC(OCC)=O.N1C=CC=CC=1.Cl.[C:37]([NH:41][NH2:42])([CH3:40])([CH3:39])[CH3:38].[OH-].[K+].[F:45][CH:46]([F:62])[C:47]([C:49](=[C:55](N(C)C)[CH:56]([F:58])[F:57])[C:50]([O:52][CH2:53][CH3:54])=[O:51])=O>ClCCl.C(#N)C.CO>[CH2:53]([O:52][C:50]([C:49]1[C:47]([CH:46]([F:45])[F:62])=[N:42][N:41]([C:37]([CH3:40])([CH3:39])[CH3:38])[C:55]=1[CH:56]([F:58])[F:57])=[O:51])[CH3:54]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

11

Reactant 7

HCID 1049PyridineHCID 8000Boron trifluoride etherateHCID 14797Potassium HydroxideHCID 67697Butanoic acid, 4,4-difluoro-3-oxo-, ethyl esterHCID 81889tert-Butylhydrazine monohydrochlorideHCID 21945697Ethanamine, 1,1,2,2-tetrafluoro-N,N-dimethyl-
HCID 89726719
Ethyl 2-(2,2-difluoroacetyl)-3-(dimethylamino)-4,4-difluorobut-2-enoate

Product 1

HCID 71770124N-tert-Butyl-3,5-di(difluoromethyl)-4-pyrazolecarboxylic acid ethyl esterYield 30%

Reagents, catalysts & solvents 3

HCID 887MethanolSolventHCID 6342AcetonitrileSolventHCID 6344DichloromethaneSolvent2×

Procedure

BF3.OEt2 (2.7 ml, 22.0 mmol) was added to a solution of TFEDMA (2.5 ml, 22.0 mmol) in dry dichloromethane (20 ml) under argon in a Teflon flask. The solution was stirred at room temperature for 15 min, before the dichloromethane was removed under reduced pressure. The residue was then taken up in dry acetonitrile (20 ml). In a second Teflon flask, ethyl 4,4-difluoroacetoacetate (2.8 ml, 20.0 mmol) was added to a solution of pyridine (7.1 g, 90.0 mmol) in dry acetonitrile (40 ml) and the mixture was stirred at room temperature for 15 min. To this were added dropwise, at −30° C., the contents of the first flask. The reaction mixture was brought to room temperature in the cold bath and stirred overnight. tert-Butyl hydrazine hydrochloride (3.74 g, 30.0 mmol) was added to a solution of potassium hydroxide (1.68 g, 30 mmol) in methanol (10 ml) and the mixture was stirred at room temperature for 30 minutes. This mixture was then added to the previously prepared intermediate (ethyl 2-(2,2-difluoroacetyl)-3-(dimethylamino)-4,4-difluorobut-2-enoate) and the mixture was stirred overnight. The solvent was removed under reduced pressure and the residue was purified by flash chromatography on silica gel with a pentanes/diethyl ether mixture (9:1). N-tert-Butyl-3,5-di(difluoromethyl)-4-pyrazolecarboxylic acid ethyl ester (1.77 g, 5.98 mmol, 30%) was isolated as an orange oil.

Workup

  1. customwas removed under reduced pressure
  2. additionTo this were added dropwise, at −30° C.
  3. customwas brought to room temperature in the cold bath
  4. stirringstirred overnight
  5. stirringthe mixture was stirred at room temperature for 30 minutes
  6. stirringthe mixture was stirred overnight
  7. customThe solvent was removed under reduced pressure
  8. customthe residue was purified by flash chromatography on silica gel with a pentanes/diethyl ether mixture (9:1)

Sources & evidence

ORD record
ord-31ed1c93a4cc4c7c83070b166bcdc262
Source dataset
uspto-grants-2016_04
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US09309202B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes