[ CAS No. 575452-22-1 ] {[proInfo.proName]}

Name: 575452-22-1|1-(1-Ethoxyethyl)-4-iodo-1H-pyrazole|97%
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Quality Control of [ 575452-22-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 575452-22-1 ]

Product Details of [ 575452-22-1 ]

CAS No. :	575452-22-1	MDL No. :	MFCD22123601
Formula :	C₇H₁₁IN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPDWYXNGYUFNEG-UHFFFAOYSA-N
M.W :	266.08	Pubchem ID :	4640409
Synonyms :

Calculated chemistry of [ 575452-22-1 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.71
TPSA :	27.05 Å²

Pharmacokinetics

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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.681 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	5.22 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	1.24 mg/ml ; 0.00468 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

Safety of [ 575452-22-1 ]

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:

Application In Synthesis of [ 575452-22-1 ]

* 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.

Upstream synthesis route of [ 575452-22-1 ]
Downstream synthetic route of [ 575452-22-1 ]

[ 575452-22-1 ] Synthesis Path-Upstream 1~4

1
[ 3469-69-0 ]
[ 109-92-2 ]
[ 575452-22-1 ]

Yield	Reaction Conditions	Operation in experiment
98%	Stage #1: With hydrogenchloride In 1,4-dioxane; toluene at 35 - 40℃; Inert atmosphere Stage #2: With sodium hydrogencarbonate In 1,4-dioxane; toluene at 20 - 30℃;	1-(ethoxyethyl)-4-iodo-1H-pyrazole (20).; A 22 L 4-neck flask equipped with an mechanical stirrer, thermowell, N₂inlet and condenser was charged with 4-iodo-1H-pyrazole (14, 1.00 Kg, 5.16 mol) and toluene (10 L) and ethyl vinyl ether (18, 557 g, 740 mL, 7.73 mol, 1.5 equiv) was added. To the suspension 4 M HCl in dioxane (32 mL, 0.128 mol, 0.025 equiv) was added over 5 min with formation of a slightly thicker white suspension. The mixture was heated carefully to 35-40° C. at which point a mild exotherm to about 40° C. occurred with rapid dissolution of all solids to give a clear light yellow solution. The reaction mixture was heated at about 40° C. for an additional 0.5 hr until the GC analysis indicated the reaction was complete. The solution was allowed to cool to 25-30° C. and solid NaHCO₃(108 g, 1.29 mol, 0.25 equiv) was added. The suspension was stirred for 1 hr at room temperature to ensure the complete neutralization of HCl. The mixture was then filtered and the filtrate was concentrated under reduced pressure. The residual liquid was fractionally distilled to afford 1-(ethoxyethyl)-4-iodo-1H-pyrazole (20, 1.346 Kg, 1.373 Kg theoretical, 98percent) as a pale yellow liquid (bp 89-93° at about 1 torr). For 20: ¹H NMR (CDCl₃, 250 MHz) δ ppm 7.61 (s, 1H), 7.47 (s, 1H), 5.46 (q, 1H, J=6.0 Hz), 3.48-3.23 (m, 2H), 1.60 (d, 3H, J=6.0 Hz), 1.11 (t, 3H, J=7.0 Hz); C₇H₁₁IN₂O (MW, 266.08), LCMS (EI) m/e 267 (M⁺+H).
93%	With trifluoroacetic acid In dichloromethane at 20 - 33℃; Large scale	General procedure: To a solution of pyrazole 1-13 (1 equiv.) and trifluoroacetic acid (0.01 equiv.) in dichloromethane(for 1 mol of pyrazole - 1 L of dichloromethane were used) ethyl vinyl ether (1.27 equiv.) wasadded dropwise, keeping the temperature between 28-32 C (exothermic reaction) and left to stir atroom temperature for 12-78 hours. Dichloromethane was washed with saturated NaHCO3 solution(1 × 250 mL – for 1 L of dichloromethane) then with deionized H2O (1 × 250 mL). Organic layerwas dried with anhydrous Na2SO4, and evaporated under reduced pressure. Products were purifiedby distillation or recrystallization.
73%	With hydrogenchloride; sodium bicarbonate In benzene	Step 1: 1-(1-Ethoxyethyl)-4-iodo-1H-pyrazole 4-Iodo-1H-pyrazole (3.0 g) was suspended in benzene (150 mL) and the suspension was heated while stirring. Ethyl vinyl ether (4.4 mL) was added thereto, concentrated HCl was added dropwise thereto, and the resulting mixture was stirred at 60° C. for 3 hours. After completion of the reaction, the resulting mixture was concentrated by evaporation under a reduced pressure, and the residue was neutralized using aqueous saturated sodium hydrogen carbonate (10 mL). The resulting mixture was extracted with ethyl acetate (50 mL) and the extract was washed successively with distilled water (100 mL). The organic layer was dried over anhydrous magnesium sulfate and concentrated by evaporation under a reduced pressure. The resulting residue was purified by silica gel chromatography to obtain the title compound as a transparent yellow liquid (3.0 g, yield 73percent). ¹H NMR (CDCl₃): δ 7.54 (s, 1H), 7.41 (s, 1H), 5.40 (q, 1H, J=6.0 Hz), 3.38-3.18 (m, 2H), 1.54 (d, 3H, J=6.0 Hz), 1.05 (t, 3H, J=7.1 Hz).

73%

With hydrogenchloride In water; benzene at 60℃; for 3 h;

Example 2: 4-((.pound.)-2-(l-((2/?,3i?)-3-(2,4-Difluorophenyl)-3-hydroxy-4- (l/T-l,2,4-triazol-l-yl)butan-2-yl)-lfl^r-pyrazol-4-yl)vinyl)benzonitrileStep 1 : l-(l-Ethoxyethyl)-4-iodo-l//-pyrazole; 4-1OdO-IiZ-PyTaZoIe (3.Og) was suspended in benzene (15OmL) and the suspension was heated while stirring. Ethyl vinyl ether (4.4mL) was added thereto, concentrated HCl was added dropwise thereto, and the resulting mixture was stirred at 60 °C for 3 hours. After completion of the reaction, the resulting mixture was concentrated by evaporation under a reduced pressure, and the residue was neutralized using aqueous saturated sodium hydrogen carbonate (1OmL). The resulting mixture was extracted <n="23"/>with ethyl acetate (5OmL) and the extract was washed successively with distilled water (10OmL). The organic layer was dried over anhydrous magnesium sulfate and concentrated by evaporation under a reduced pressure. The resulting residue was purified by silica gel chromatography to obtain the title compound as a transparent yellow liquid (3.Og, yield 73percent). ¹H NMR (CDCl₃): δ 7.54(s, IH), 7.41(s, IH), 5.40(q, IH, /=6.0 Hz), 3.38-3.18(m, 2H), 1.54(d, 3H, /=6.0 Hz), 1.05(t, 3H, /=7.1 Hz).

Reference： [1] Organic Letters, 2009, vol. 11, # 9, p. 1999 - 2002
[2] Patent: US2010/190981, 2010, A1, . Location in patent: Page/Page column 104
[3] Synthetic Communications, 2011, vol. 41, # 16, p. 2430 - 2434
[4] Heterocycles, 2003, vol. 60, # 4, p. 879 - 886
[5] Organic Letters, 2004, vol. 6, # 26, p. 4929 - 4932
[6] Arkivoc, 2014, vol. 2014, # 6, p. 54 - 71
[7] Angewandte Chemie - International Edition, 2013, vol. 52, # 32, p. 8290 - 8294[8] Angew. Chem., 2013, vol. 125, # 32, p. 8448 - 8452,5
[9] Patent: US2010/63285, 2010, A1,
[10] Patent: WO2008/82198, 2008, A1, . Location in patent: Page/Page column 21-22
[11] Patent: WO2016/90285, 2016, A1, . Location in patent: Paragraph 00366

2
[ 61676-62-8 ]
[ 575452-22-1 ]
[ 1029716-44-6 ]

Yield	Reaction Conditions	Operation in experiment
85.1%	Stage #1: With isopropylmagnesium chloride In tetrahydrofuran at -15 - -5℃; for 1.25 h; Inert atmosphere Stage #2: at -5 - 16℃; for 0.75 h; Inert atmosphere	1-(Ethoxyethyl)-4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)-1H-pyrazole (19). A 22 L 4-neck flask equipped with a mechanical stirrer, thermowell, addition funnel, and N₂inlet was charged with 1-(ethoxyethyl)-4-iodo-1H-pyrazole (20, 700.0 g, 2.63 mol) and THF (5.5 L). The resulting solution was cooled to between -12° C.--15° C. A solution of 2 M i-PrMgCl in THF (1513 mL, 3.03 mol, 1.15 equiv) was added via an addition funnel over 30 min while maintaining the reaction temperature at <-5° C. and the tan suspension was stirred at <-5° C. for 0.75 hr. The resulting reaction mixture was further cooled to -15° C. and 2-isopropoxy-4,4,5,5-tetramethyl[1,3,2]dioxaborolane (16, 734 g, 805 mL, 3.95 mol, 1.5 equiv) was added rapidly via an addition funnel with the reaction temperature increasing to -5°. [Note: previous work with the analogous TMS-protected pyrazole has shown that slow addition of 2-isopropoxy-4,4,5,5-tetramethyl[1,3,2]dioxaborolane results in a lower yield.] A nearly clear light brown solution was developed followed by reformation of grayish light suspension. The cooling bath was then removed and the reaction mixture was allowed to warm to 16° C. over 0.75 hr. The mixture was poured into 50 L reparatory funnel containing a stirred saturated aqueous NH₄Cl solution (4 L). The mixture was diluted with toluene (8 L), heptane (8 L) and H₂O (2 L). The aqueous phase was removed and the organic phase was washed with warm (30° C.) H₂O (4.x.3 L) and saturated brine (2.x.3 L). The organic phase was dried over Na₂SO₄, and the solvents weree removed under reduced pressure. The residual toluene was further removed by co-evaporation with heptane (2 L). The residual oil was transferred to a 4 L beaker using a minimum amount of heptane (100 mL) and scratched to induce crystallization. The solid was filtered, washed with heptane (200 mL) and dried overnight in a vacuum oven at 30-40° C. The filtrate was concentrated under reduced pressure and the residue was allowed to stand overnight. The resulting solid was filtered, washed with heptane (100 mL) and dried overnight in a vacuum oven at 30-40° C. The two crops were combined to afford 1-(ethoxyethyl)-4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)-1H-pyrazole (19, 596 g, 700 g theoretical, 85.1percent) as a white to off-white solid. For 19: ¹H NMR (DMSO-d₆, 400 MHz) δ ppm 8.09 (s, 1H), 8.58 (s,1H), 7.62 (s,1H), 5.55 (q, 1H, J=6.1 Hz), 3.37 (dq, 1H, J=7.1, 9.6 Hz), 3.12 (dq, 1H, J=7.0, 9.7 Hz), 1.56 (d, 3H, J=6.0 Hz), 1.24 (s, 12H), 1.00 (t, 3H, J=7.0 Hz); C₁₃H₂₃BN₂O₃(MW, 266.14), LCMS (EI) m/e 267 (M⁺+H).

Reference： [1] Organic Letters, 2009, vol. 11, # 9, p. 1999 - 2002
[2] Patent: US2010/190981, 2010, A1, . Location in patent: Page/Page column 104

3
[ 73183-34-3 ]
[ 575452-22-1 ]
[ 1029716-44-6 ]

Reference： [1] Patent: WO2016/90285, 2016, A1, . Location in patent: Paragraph 00367

4
[ 14047-29-1 ]
[ 575452-22-1 ]
[ 1017794-47-6 ]

Reference： [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 32, p. 8290 - 8294[2] Angew. Chem., 2013, vol. 125, # 32, p. 8448 - 8452,5

[ 575452-22-1 ] Synthesis Path-Downstream 1~25

1
[ 3469-69-0 ]
[ 109-92-2 ]
[ 575452-22-1 ]

Yield	Reaction Conditions	Operation in experiment
98%		1-(ethoxyethyl)-4-iodo-1H-pyrazole (20).; A 22 L 4-neck flask equipped with an mechanical stirrer, thermowell, N2 inlet and condenser was charged with 4-iodo-1H-pyrazole (14, 1.00 Kg, 5.16 mol) and toluene (10 L) and ethyl vinyl ether (18, 557 g, 740 mL, 7.73 mol, 1.5 equiv) was added. To the suspension 4 M HCl in dioxane (32 mL, 0.128 mol, 0.025 equiv) was added over 5 min with formation of a slightly thicker white suspension. The mixture was heated carefully to 35-40 C. at which point a mild exotherm to about 40 C. occurred with rapid dissolution of all solids to give a clear light yellow solution. The reaction mixture was heated at about 40 C. for an additional 0.5 hr until the GC analysis indicated the reaction was complete. The solution was allowed to cool to 25-30 C. and solid NaHCO3 (108 g, 1.29 mol, 0.25 equiv) was added. The suspension was stirred for 1 hr at room temperature to ensure the complete neutralization of HCl. The mixture was then filtered and the filtrate was concentrated under reduced pressure. The residual liquid was fractionally distilled to afford 1-(ethoxyethyl)-4-iodo-1H-pyrazole (20, 1.346 Kg, 1.373 Kg theoretical, 98%) as a pale yellow liquid (bp 89-93 at about 1 torr). For 20: 1H NMR (CDCl3, 250 MHz) delta ppm 7.61 (s, 1H), 7.47 (s, 1H), 5.46 (q, 1H, J=6.0 Hz), 3.48-3.23 (m, 2H), 1.60 (d, 3H, J=6.0 Hz), 1.11 (t, 3H, J=7.0 Hz); C7H11IN2O (MW, 266.08), LCMS (EI) m/e 267 (M++H).
93%	With trifluoroacetic acid; In dichloromethane; at 20 - 33℃;Large scale;	General procedure: To a solution of pyrazole 1-13 (1 equiv.) and trifluoroacetic acid (0.01 equiv.) in dichloromethane(for 1 mol of pyrazole - 1 L of dichloromethane were used) ethyl vinyl ether (1.27 equiv.) wasadded dropwise, keeping the temperature between 28-32 C (exothermic reaction) and left to stir atroom temperature for 12-78 hours. Dichloromethane was washed with saturated NaHCO3 solution(1 × 250 mL - for 1 L of dichloromethane) then with deionized H2O (1 × 250 mL). Organic layerwas dried with anhydrous Na2SO4, and evaporated under reduced pressure. Products were purifiedby distillation or recrystallization.
73%	With hydrogenchloride; sodium bicarbonate; In benzene;	Step 1: 1-(1-Ethoxyethyl)-4-iodo-1H-pyrazole 4-Iodo-1H-pyrazole (3.0 g) was suspended in benzene (150 mL) and the suspension was heated while stirring. Ethyl vinyl ether (4.4 mL) was added thereto, concentrated HCl was added dropwise thereto, and the resulting mixture was stirred at 60 C. for 3 hours. After completion of the reaction, the resulting mixture was concentrated by evaporation under a reduced pressure, and the residue was neutralized using aqueous saturated sodium hydrogen carbonate (10 mL). The resulting mixture was extracted with ethyl acetate (50 mL) and the extract was washed successively with distilled water (100 mL). The organic layer was dried over anhydrous magnesium sulfate and concentrated by evaporation under a reduced pressure. The resulting residue was purified by silica gel chromatography to obtain the title compound as a transparent yellow liquid (3.0 g, yield 73%). 1H NMR (CDCl3): delta 7.54 (s, 1H), 7.41 (s, 1H), 5.40 (q, 1H, J=6.0 Hz), 3.38-3.18 (m, 2H), 1.54 (d, 3H, J=6.0 Hz), 1.05 (t, 3H, J=7.1 Hz).

73%	With hydrogenchloride; In water; benzene; at 60℃; for 3h;	Example 2: 4-((£)-2-(l-((2/?,3i?)-3-(2,4-Difluorophenyl)-3-hydroxy-4- (l/T-l,2,4-triazol-l-yl)butan-2-yl)-lflr-pyrazol-4-yl)vinyl)benzonitrileStep 1 : l-(l-Ethoxyethyl)-4-iodo-l//-pyrazole; 4-1OdO-IiZ-PyTaZoIe (3.Og) was suspended in benzene (15OmL) and the suspension was heated while stirring. Ethyl vinyl ether (4.4mL) was added thereto, concentrated HCl was added dropwise thereto, and the resulting mixture was stirred at 60 C for 3 hours. After completion of the reaction, the resulting mixture was concentrated by evaporation under a reduced pressure, and the residue was neutralized using aqueous saturated sodium hydrogen carbonate (1OmL). The resulting mixture was extracted <n="23"/>with ethyl acetate (5OmL) and the extract was washed successively with distilled water (10OmL). The organic layer was dried over anhydrous magnesium sulfate and concentrated by evaporation under a reduced pressure. The resulting residue was purified by silica gel chromatography to obtain the title compound as a transparent yellow liquid (3.Og, yield 73%). 1H NMR (CDCl3): delta 7.54(s, IH), 7.41(s, IH), 5.40(q, IH, /=6.0 Hz), 3.38-3.18(m, 2H), 1.54(d, 3H, /=6.0 Hz), 1.05(t, 3H, /=7.1 Hz).
	With hydrogenchloride; In 1,4-dioxane; toluene; at 35℃; for 1h;	4-Iodo-1H-pyrazole (5.0 g, 25.8 mmol) was suspended in toluene (50 mL) and ethoxyethene (3.70 mL, 38.7 mmol) was added. To the suspension was added HC1 [4M in dioxane] (0.161 mL, 0.644 mmol) and the reaction mixture was heated to 35 C for 1 hour. The reaction mixture was quenched with solid NaHCO3 and stirred for 1 hour. The reaction mixture was filtered and concentrated. The residue was purified by Kugelrohr distillation to afford 1-(1-ethoxyethyl)-4-iodo-1H-pyrazole (7.1 g, 26.7 mmol, 104 % yield) as a pale yellow oil.

Reference： [1]Organic Letters,2009,vol. 11,p. 1999 - 2002
[2]Patent: US2010/190981,2010,A1 .Location in patent: Page/Page column 104
[3]Synthetic Communications,2011,vol. 41,p. 2430 - 2434
[4]Heterocycles,2003,vol. 60,p. 879 - 886
[5]Organic Letters,2004,vol. 6,p. 4929 - 4932
[6]ARKIVOC,2014,vol. 2014,p. 54 - 71
[7]Angewandte Chemie - International Edition,2013,vol. 52,p. 8290 - 8294
Angew. Chem.,2013,vol. 125,p. 8448 - 8452,5
[8]Patent: US2010/63285,2010,A1
[9]Patent: WO2008/82198,2008,A1 .Location in patent: Page/Page column 21-22
[10]Patent: WO2016/90285,2016,A1 .Location in patent: Paragraph 00366

2
[ 937-31-5 ]
[ 575452-22-1 ]
1-(1-ethoxy-ethyl)-4-(4-nitro-phenylethynyl)-1H-pyrazole [ No CAS ]

Reference： [1]Heterocycles,2003,vol. 60,p. 879 - 886

3
[ 63697-96-1 ]
[ 575452-22-1 ]
4-[1-(1-ethoxyethyl)-1H-pyrazol-4-ylethynyl]benzaldehyde [ No CAS ]

Reference： [1]Heterocycles,2003,vol. 60,p. 879 - 886

4
[ 536-74-3 ]
[ 575452-22-1 ]
1-(1-ethoxy-ethyl)-4-phenylethynyl-1H-pyrazole [ No CAS ]

Reference： [1]Heterocycles,2003,vol. 60,p. 879 - 886

5
[ 115-19-5 ]
[ 575452-22-1 ]
[ 575452-23-2 ]

Reference： [1]Heterocycles,2003,vol. 60,p. 879 - 886

6
[ 575452-22-1 ]
[ 575452-26-5 ]
[ 28791-95-9 ]
1,4-bis[1-(1-ethoxyethyl)pyrazol-4-yl]butadiyne [ No CAS ]

Reference： [1]Heterocycles,2003,vol. 60,p. 879 - 886

7
[ 575452-22-1 ]
[ 575452-26-5 ]
1,2-bis[1-(1-ethoxyethyl)pyrazol-4-yl]ethyne [ No CAS ]

Reference： [1]Heterocycles,2003,vol. 60,p. 879 - 886

8
[ 68-12-2 ]
[ 575452-22-1 ]
1-(1-ethoxyethyl)-1H-pyrazole-4-carbaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%		General procedure: To a suspension of magnesium (1.3 equiv) in THF (for 1 mol of magnesium 700 mL of THF wereused), at the boiling temperature under argon atmosphere, ethyl bromide (1.4 equiv) was addeddropwise and left to stir at same temperature for one hour. Then the reaction mixture was cooleddown to given temperature and solution of starting pyrazole derivative 2a, 3a or 6a (1 equiv) inTHF (for 1 mol of pyrazole 350 mL of THF were used) was added dropwise at same temperature.After 1 hour of stirring at the same temperature dimethylformamide (1.5 equiv) was added to thereaction mixture dropwise and left to warm to room temperature overnight. Then saturated NH4Cl(5 equiv) solution in deionized water were added to the reaction mixture, organic layer wasseparated and NH4Cl solution was extracted with dichloromethane (for 1 mol of pyrazole 0.5 L ofdichloromethane were used) twice. Organic layers were combined, washed with deionized water(for 1 mol of pyrazole 0.5 L of water were used), dried with anhydrous Na2SO4 and evaporatedunder reduced pressure. Products were purified by distillation or column chromatography.

Reference： [1]ARKIVOC,2014,vol. 2014,p. 54 - 71
[2]Organic Letters,2004,vol. 6,p. 4929 - 4932
[3]Synthetic Communications,2011,vol. 41,p. 2430 - 2434

9
[ 25487-66-5 ]
[ 575452-22-1 ]
3-(1-H-pyrazole-4-yl)benzoic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 5751 - 5754

10
[ 575452-22-1 ]
[ 98-80-6 ]
[ 10199-68-5 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 5751 - 5754

11
[ 575452-22-1 ]
[ 575452-26-5 ]

Reference： [1]Heterocycles,2003,vol. 60,p. 879 - 886

12
[ 575452-22-1 ]
1,2-bis[1-(1-ethoxyethyl)pyrazol-4-yl]ethyne [ No CAS ]

Reference： [1]Heterocycles,2003,vol. 60,p. 879 - 886

13
[ 575452-22-1 ]
1,4-bis[1-(1-ethoxyethyl)pyrazol-4-yl]butadiyne [ No CAS ]

Reference： [1]Heterocycles,2003,vol. 60,p. 879 - 886

14
[ 3435-51-6 ]
[ 575452-22-1 ]
[ 1037785-41-3 ]

Yield	Reaction Conditions	Operation in experiment
61%	With tetrabutylammomium bromide;palladium diacetate; In N,N-dimethyl-formamide; at 20 - 140℃; for 0.5h;Microwave irradiation;	Step 2: 4-((£)-2-(l-(l-Ethoxyethyl)-li/-pyrazol-4- yl)vinyl)benzonitrile; l-(l-Ethoxyethyl)-4-iodo-l//-pyrazole obtained in Step 1 (162.0mg) was suspended in N,N-methylformamide (5.OmL), and added thereto were 4- vinylbenzonitrile (157.3mg), tetrabutylamonuim bromide (19.6mg), paladium acetate (41.0mg) and potassium carbonate (210.4mg). The mixture was stirred at room temperature for 10 minutes, and subjected to microwave irradiation at 140 C for 20 minutes. After completion of the reaction, the resulting mixture was filtered through silica gel, and extracted with ethyl acetate (15mL). The extract was washed successively with saturated ammonium chloride (15mL) and brine (15mL). The organic layer was dried over anhydrous magnesium sulfate and concentrated by evaporation under a reduced pressure. The resulting residue was purified by silica gel chromatography to obtain the title compound (0.1 Ig, yield 61%).1H nuMR (CDCl3): delta 7.73(s, IH), 7.72(s, IH), 7.61(d, 2H, /=8.3 Hz), 7.50(d, 2H, /=8.3 Hz), 7.08(d, IH, /=16.4 Hz), 6.84(d, IH, /=16.4 Hz), 5.52(q, IH, /=6.0 Hz), 3.52-3.33(m, 2H), 1.68(d, 3H, /=6.0 Hz), 1.17(t, 3H, /=7.0 Hz).

Reference： [1]Patent: WO2008/82198,2008,A1 .Location in patent: Page/Page column 22

15
[ 61676-62-8 ]
[ 575452-22-1 ]
[ 1029716-44-6 ]

Yield	Reaction Conditions	Operation in experiment
85.1%		1-(Ethoxyethyl)-4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)-1H-pyrazole (19). A 22 L 4-neck flask equipped with a mechanical stirrer, thermowell, addition funnel, and N2 inlet was charged with 1-(ethoxyethyl)-4-iodo-1H-pyrazole (20, 700.0 g, 2.63 mol) and THF (5.5 L). The resulting solution was cooled to between -12 C.--15 C. A solution of 2 M i-PrMgCl in THF (1513 mL, 3.03 mol, 1.15 equiv) was added via an addition funnel over 30 min while maintaining the reaction temperature at <-5 C. and the tan suspension was stirred at <-5 C. for 0.75 hr. The resulting reaction mixture was further cooled to -15 C. and 2-isopropoxy-4,4,5,5-tetramethyl[1,3,2]dioxaborolane (16, 734 g, 805 mL, 3.95 mol, 1.5 equiv) was added rapidly via an addition funnel with the reaction temperature increasing to -5. [Note: previous work with the analogous TMS-protected pyrazole has shown that slow addition of 2-isopropoxy-4,4,5,5-tetramethyl[1,3,2]dioxaborolane results in a lower yield.] A nearly clear light brown solution was developed followed by reformation of grayish light suspension. The cooling bath was then removed and the reaction mixture was allowed to warm to 16 C. over 0.75 hr. The mixture was poured into 50 L reparatory funnel containing a stirred saturated aqueous NH4Cl solution (4 L). The mixture was diluted with toluene (8 L), heptane (8 L) and H2O (2 L). The aqueous phase was removed and the organic phase was washed with warm (30 C.) H2O (4×3 L) and saturated brine (2×3 L). The organic phase was dried over Na2SO4, and the solvents weree removed under reduced pressure. The residual toluene was further removed by co-evaporation with heptane (2 L). The residual oil was transferred to a 4 L beaker using a minimum amount of heptane (100 mL) and scratched to induce crystallization. The solid was filtered, washed with heptane (200 mL) and dried overnight in a vacuum oven at 30-40 C. The filtrate was concentrated under reduced pressure and the residue was allowed to stand overnight. The resulting solid was filtered, washed with heptane (100 mL) and dried overnight in a vacuum oven at 30-40 C. The two crops were combined to afford 1-(ethoxyethyl)-4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)-1H-pyrazole (19, 596 g, 700 g theoretical, 85.1%) as a white to off-white solid. For 19: 1H NMR (DMSO-d6, 400 MHz) delta ppm 8.09 (s, 1H), 8.58 (s,1H), 7.62 (s,1H), 5.55 (q, 1H, J=6.1 Hz), 3.37 (dq, 1H, J=7.1, 9.6 Hz), 3.12 (dq, 1H, J=7.0, 9.7 Hz), 1.56 (d, 3H, J=6.0 Hz), 1.24 (s, 12H), 1.00 (t, 3H, J=7.0 Hz); C13H23BN2O3 (MW, 266.14), LCMS (EI) m/e 267 (M++H).

Reference： [1]Organic Letters,2009,vol. 11,p. 1999 - 2002
[2]Patent: US2010/190981,2010,A1 .Location in patent: Page/Page column 104

16
[ 14047-29-1 ]
[ 575452-22-1 ]
[ 1017794-47-6 ]

Reference： [1]Angewandte Chemie - International Edition,2013,vol. 52,p. 8290 - 8294
Angew. Chem.,2013,vol. 125,p. 8448 - 8452,5

17
[ 68-12-2 ]
[ 575452-22-1 ]
1-(1-ethoxyethyl)-4-iodo-1H-pyrazole-5-carbaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%		General procedure: To dry tetrahydrofurane (for 0.019 mol of starting material 40 mL of tetrahydrofurane was used),2.5 M n-BuLi solution in n-hexane (1.1 equiv.) was added dropwise under argon atmosphere at -78C temperature, following by addition of diisopropylamine (1.2 equiv.) at -78 C degree and left tostir at same temperature for 30 min. Then pyrazole 2a, 3a or 5a (1 equiv.) solution intetrahydrofurane (for 0,019 mol of protected pyrazole - 5 mL of THF were used) was added to thereaction mixture at -78 C temperature and left to stir at the same temperature for additional 30 min.Then dimethylformamide (1.3 equiv.) solution in tetrahydrofurane (for 0.025 mol ofdimethylformamide - 5 mL of THF were used) were added dropwise at -78 C degree and left towarm to room temperature overnight. Reaction mixture was cooled down to 5 C temperature andquenched with saturated NH4Cl solution in deionized water (for 0.019 mol of starting material - 12mL of saturated NH4Cl solution were used). Organic layer was separated, inorganic layer wasextracted with dichloromethane (3×10 mL). Organic layers were combined and washed withdeionized water (2×10 mL), dried with anhydrous Na2SO4 and evaporated under reduced pressure.

Reference： [1]ARKIVOC,2014,vol. 2014,p. 54 - 71

18
[ 99-61-6 ]
[ 575452-22-1 ]
(1-(1-ethoxyethyl)-1H-pyrazol-4-yl)(3-nitrophenyl)methanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64.6%		To a solution of 1-(1-etboxyethyl)-4-iodo-IH-pyrazole (84a)(5 g, 18.79 mmol)(Prepared as reported by Lin, Qiyan et al; Organic Leilers I 1(9): 1999-2002 (2009)) in ether (16 mL) cooled to -78C was added dropwise a solution of n-butyllithium (12.0 mL, 19.2rnmol) in hexane followed by stirring for 30 mins at -78 C. To the anion formed was addeda solution of 3-nitrobenzaldehyde (31a) (2.87 g, 18.79 mmol) in THF (24 mL) slowly at -78 C, stirred at -78 C for 2 h and then at room temperature for 2 h. The reaction mixturewas quenched with saturated amnionium chloride (50 m.L). The organic layer was separatedand the aqueous phase was extracted with ethyl acetate (75 mL). The organic layers werecombined washed with brine (60 rnL), dried over MgSO4, filtered and concentrated invacuum. The residue obtained was purified by flash column chromatography [(silica gel 80 g, eluting with hexanes/ethyl acetate (1:0 to 1: 1)] to furnish (I -(I -ethoxyethyl)- I H-pyrazol4-yl)(3-nitrophenyl)methanol (84b) (3.537 g, 64.6%) as a yellow gum; ?H NMR (300 MHz, DMSO-d4) 8.24 (s, I H), 8.11 (ddd, .1 = 8.1, 2.4, 1.1 Hz, I H), 7.82 (ddq, .1 = 7.8, 1.8, 1.0Hz, 1.H), 7.74 (d, .1 0.8 Hz, I H), 7.63 (t, J 7.9 Hz, 1H), 7.37 (s, 1 H), 6.04 (dd, .1 4.8,1.6 Hz, IH), 5.85 (d,.J=4.7 Hz, lH), 5.47 (q,J= 6.0 Hz, IH), 3.43 -3.35 (m, lH). 3.23-3.05 (rn, IH), 1.54 (d, J 6.0 Hz, 3H), 1.00 (td, J = 7.0, 0.6 Hz, 3H); MS (ES+) 314.184M+Na).

Reference： [1]Patent: WO2015/134998,2015,A1 .Location in patent: Page/Page column 362; 363

19
[ 575452-22-1 ]
(3-aminophenyl)(1-(1-ethoxyethyl)-1H-pyrazol-4-yl)methanol [ No CAS ]

Reference： [1]Patent: WO2015/134998,2015,A1

20
[ 575452-22-1 ]
1-(3-cyanophenyl)-N-(3-((1-(1-ethoxyethyl)-1H-pyrazol-4-yl)(hydroxy)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide [ No CAS ]

Reference： [1]Patent: WO2015/134998,2015,A1

21
[ 23516-76-9 ]
[ 575452-22-1 ]
C₁₆H₂₂IN₃O₃S₂ [ No CAS ]

Reference： [1]Chemical Communications,2016,vol. 52,p. 4325 - 4328

22
[ 23516-76-9 ]
[ 575452-22-1 ]
C₁₆H₂₁N₃O₃S₂ [ No CAS ]

Reference： [1]Chemical Communications,2016,vol. 52,p. 4325 - 4328

23
[ 73183-34-3 ]
[ 575452-22-1 ]
[ 1029716-44-6 ]

Reference： [1]Patent: WO2016/90285,2016,A1 .Location in patent: Paragraph 00367

24
[ 575452-22-1 ]
4-(1-(1-ethoxyethyl)-1H-pyrazol-4-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazine [ No CAS ]

Reference： [1]Patent: WO2016/90285,2016,A1

25
[ 66367-70-2 ]
[ 575452-22-1 ]
bis(ethoxylethyl)-1,4-bis(1H-pyrazol-4-ylethynyl)benzene-d4 [ No CAS ]

Reference： [1]Chemistry - A European Journal,2017,vol. 23,p. 11210 - 11215

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[ CAS No. 575452-22-1 ] {[proInfo.proName]}

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[ 575452-22-1 ] Synthesis Path-Upstream 1~4

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Ethers

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Pyrazoles

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