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5-bromo-1-methyl-4-nitro-1H-pyrazole → tert-butyl 4-(1-methyl-4-nitro-1H-pyrazol-5-yl)but-3-ynylcarbamate

HRID 1915801
Notes
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Reaction equation

HRID 1915801 reaction equation
[CH2:1]([NH:5][C:6](=[O:12])[O:7][C:8]([CH3:11])([CH3:10])[CH3:9])[CH2:2][C:3]#[CH:4].Br[C:14]1[N:18]([CH3:19])[N:17]=[CH:16][C:15]=1[N+:20]([O-:22])=[O:21]>CCN(CC)CC.CCOC(C)=O.[Pd].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>[CH3:19][N:18]1[C:14]([C:4]#[C:3][CH2:2][CH2:1][NH:5][C:6](=[O:12])[O:7][C:8]([CH3:9])([CH3:11])[CH3:10])=[C:15]([N+:20]([O-:22])=[O:21])[CH:16]=[N:17]1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

7

Reactant 2

HCID 12795875-bromo-1-methyl-4-nitro-1H-pyrazoleHCID 10725815tert-Butyl 3-butyn-1-ylcarbamate2×

Product 1

HCID 86680009tert-butyl 4-(1-methyl-4-nitro-1H-pyrazol-5-yl)but-3-ynylcarbamateYield 78.5%

Reagents, catalysts & solvents 4

HCID 11979704Tetrakis(triphenylphosphine)palladiumCatalyst
HCID 178418397
HCID 178418397, compound
Catalyst
HCID 8471TriethylamineSolvent
HCID 8857Ethyl AcetateSolvent

Procedure

A solution of tert-butyl 3-butyn-1-ylcarbamate (123 mg, 0.728 mmol) in NEt3 (4 mL) was treated with 5-bromo-1-methyl-4-nitro-1H-pyrazole (100 mg, 0.485 mmol) and copper(I) bromide dimethyl sulfide complex (10 mg, 0.049 mmol). The mixture was degassed four times by evacuating and refilling with nitrogen gas before tetrakis(triphenylphosphine)-palladium(0) (28 mg, 0.024 mmol) was added. Degassing was repeated twice and the reaction mixture was stirred at room temperature for 20 hr. More tert-butyl 3-butyn-1-ylcarbamate (123 mg, 0.728 mmol) and copper(I) bromide dimethyl sulfide complex (10 mg, 0.049 mmol) were added and the mixture was degassed three times. Tetrakis(triphenylphosphine)palladium(0) (28 mg, 0.024 mmol) was added and the reaction mixture was stirred at room temperature for 48 hr. The mixture was diluted with EtOAc (100 mL) and washed with water (20 mL) and brine (20 mL). The organic layer was separated, dried over MgSO4 and the solvent removed under reduced pressure. Purification of the residue via silica gel column chromatography (30-40% EtOAc/isohexane) gave tert-butyl 4-(1-methyl-4-nitro-1H-pyrazol-5-yl)but-3-ynylcarbamate as a yellow oil (112 mg, 78%). 1H NMR (400 MHz, CDCl3) δ 8.05 (s, 1H), 5.03 (s, 1H), 3.94 (s, 3H), 3.46 (q, J=6.4 Hz, 2H), 2.79 (t, J=6.4 Hz, 2H), 1.67-1.27 (m, 9H).

Workup

  1. customThe mixture was degassed four times
  2. customby evacuating
  3. additionwas added
  4. customDegassing
  5. customthe mixture was degassed three times
  6. stirringthe reaction mixture was stirred at room temperature for 48 hr
  7. washwashed with water (20 mL) and brine (20 mL)
  8. customThe organic layer was separated
  9. dry with materialdried over MgSO4
  10. customthe solvent removed under reduced pressure
  11. customPurification of the residue via silica gel column chromatography (30-40% EtOAc/isohexane)

Sources & evidence

ORD record
ord-1d9dfd9994604fdbb5ba61bfe70259ad
Source dataset
uspto-grants-2013_12
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08614206B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes