[ CAS No. 313350-82-2 ] {[proInfo.proName]}

Name: 313350-82-2|4-Iodo-1-isopropylpyrazole|98%
Brand: Ambeed
SKU: A681693
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Quality Control of [ 313350-82-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 313350-82-2 ]

Product Details of [ 313350-82-2 ]

CAS No. :	313350-82-2	MDL No. :	MFCD11867882
Formula :	C₆H₉IN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFXNVDUEBJYAAZ-UHFFFAOYSA-N
M.W :	236.05	Pubchem ID :	21947268
Synonyms :

Calculated chemistry of [ 313350-82-2 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.82
TPSA :	17.82 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.536 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-1.56
Solubility :	6.43 mg/ml ; 0.0272 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.52 mg/ml ; 0.00646 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Safety of [ 313350-82-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 313350-82-2 ]

* 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.

Downstream synthetic route of [ 313350-82-2 ]

[ 313350-82-2 ] Synthesis Path-Downstream 1~30

1
9-[(2R,3R,4R,5R)-3,4-Bis-(tert-butyl-dimethyl-silanyloxy)-5-(tert-butyl-dimethyl-silanyloxymethyl)-tetrahydro-furan-2-yl]-2-tributylstannanyl-9H-purin-6-ylamine [ No CAS ]
[ 313350-82-2 ]
9{(2R,3R,4R,5R)-3,4-bis(1,1,2,2-tetramethyl-1silapropoxy)-5-[1(1,1,2,2-tetramethyl-1-silapropoxy)methyl]oxolan-2-yl}-2-[1-(1-methylethyl)pyrazol-4-yl]purine-6ylamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾

Reference： [1]Palle, Venkata P.; Elzein, Elfatih O.; Gothe, Scott A.; Li, Zhihe; Gao, Zhenhai; Meyer, Stephanie; Blackburn, Brent; Zablocki, Jeff A. [Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 20, p. 2935 - 2939]

2
[ 3469-69-0 ]
[ 313350-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride In N,N-dimethyl-formamide

3
[ 313350-82-2 ]
(4S,2R,3R,5R)-2-{6-amino-2-[1-(methylethyl)pyrazol-4-yl]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine)palladium⁽⁰⁾; cuprous iodide 2: NH₄F / methanol / Heating

4
[ 3469-69-0 ]
[ 313350-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride

Reference： [1]Location in patent: scheme or table Malamas, Michael S.; Erdei, Jim; Gunawan, Iwan; Barnes, Keith; Hui, Yu; Johnson, Matthew; Robichaud, Albert; Zhou, Ping; Yan, Yinfa; Solvibile, William; Turner, Jim; Fan, Kristi Yi; Chopra, Rajiv; Bard, Jonathan; Pangalos, Menelas N. [Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5164 - 5170]

5
[ 918487-39-5 ]
[ 313350-82-2 ]
[ 918483-79-1 ]

Yield	Reaction Conditions	Operation in experiment
	With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In N,N-dimethyl-formamide

6
[ 313350-82-2 ]
C₁₄H₁₂BrFN₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide 2: potassium permanganate; water; sodium hydrogencarbonate; magnesium sulfate / acetone

Reference： [1]Malamas, Michael S.; Erdei, Jim; Gunawan, Iwan; Barnes, Keith; Hui, Yu; Johnson, Matthew; Robichaud, Albert; Zhou, Ping; Yan, Yinfa; Solvibile, William; Turner, Jim; Fan, Kristi Yi; Chopra, Rajiv; Bard, Jonathan; Pangalos, Menelas N. [Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5164 - 5170]

7
[ 313350-82-2 ]
2-amino-5-(3-bromo-4-fluorophenyl)-5-(1-isopropyl-1H-pyrazol-4-yl)-3-methyl-3,5-dihydro-4H-imidazol-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide 2: potassium permanganate; water; sodium hydrogencarbonate; magnesium sulfate / acetone 3: water; sodium carbonate / 1,4-dioxane; ethanol

8
[ 313350-82-2 ]
C₂₀H₂₀FN₇O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide 2: potassium permanganate; water; sodium hydrogencarbonate; magnesium sulfate / acetone 3: water; sodium carbonate / 1,4-dioxane; ethanol 4: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / 1,4-dioxane; water

9
[ 3469-69-0 ]
[ 75-26-3 ]
[ 313350-82-2 ]

Yield	Reaction Conditions	Operation in experiment
82.2%	Stage #1: 4-iodopyrazole With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.5h; Inert atmosphere; Stage #2: isopropyl bromide In N,N-dimethyl-formamide at 100℃; for 3h; Inert atmosphere;	3.2 Preparation of 1-isopropyl-4-iodopyrazole Sodium hydride (16.5 g) was dispersed in 90 ml of N, N-dimethylformamide and protected with argon at a temperature below 0 ° C. Add 4-iodopyrazole (40g) after feeding, the insulation 0 degrees stirring 0.5h, Subsequently, isopropyl bromide (32.0 g) was added and the reaction mixture was stirred at 100 ° C for 3 hours, TLC, the product rf = 0.7 (ethyl acetate: n-heptane = 1: 4), add 100ml water for 30 minutes, with 100ml ethyl acetate extraction 4 times, The oil phase was combined and the oil phase was washed 8 times with 50 ml of saturated brine for removal of N, N-dimethylformamide. The oil phase was dried over anhydrous magnesium sulfate and dried to give 42 g of a pale yellow liquid (crude) Of 1-isopropyl-4-iodopyrazole 42g column, With petroleum ether as eluent, column height 12 cm, spin to get pure 40g, yield 82.2%;
	With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃;	37.1 4-Iodo-1-isopropyl-1H-pyrazole Step 1 4-Iodo-1-isopropyl-1H-pyrazole Under argon atmosphere, 96 mg of 60% sodium hydride was suspended in 6 ml of N,N-dimethylformamide, and 388 mg of 4-iodo-1H-pyrazol was added at 0° C., and the mixture was stirred at 0° C. for 30 minutes. Subsequently, 0.21 ml of 2-bromopropane was added and the reaction mixture was stirred at 100° C. for 2 hours. The reaction solution was added with water. The solution was subjected to extraction with ethyl acetate. The organic layer was washed with brine and then dried over magnesium sulfate. The solvent was distilled off under reduced pressure, and then the obtained residue was purified by silica gel column chromatography to obtain 328 mg of the objective compound.
	Stage #1: 4-iodopyrazole With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.5h; Inert atmosphere; Stage #2: isopropyl bromide In N,N-dimethyl-formamide at 0 - 100℃; for 2h; Inert atmosphere;	example 37 (S )^-N2 - [1- (4- fluorophenyl) ethyl] -4- (1-isopropyl -1H- pyrazol-4-yl) -N^{. 6}- (pyrazin-2-yl) pyridine-2,6-diamine hydrochloride 4-iodo-1-isopropyl--1H- pyrazoleunder argon atmosphere, 60% sodium hydride 96mg of N, N-dimethylformamide 6ml, and the suspension of 4-iodo--1H- pyrazole at 0 ° C. 388 mg It was added, and the mixture was stirred for 30 minutes at 0 .Then, 2-bromo propane 0.21ml, and the mixture was stirred for 2 hours at 100 .Water was added, subjected to extraction with ethyl acetate, washed with saturated brine, and dried over magnesium sulfate.Under reduced pressure, the solvent was distilled off, the resulting residue was purified by silica gel column chromatography to give the title compound 328 mg.

Reference： [1]Current Patent Assignee: LIANHUA CHEMISTRY DALIAN - CN103601749, 2016, B Location in patent: Paragraph 0046-0047
[2]Current Patent Assignee: NIPPON SHINYAKU CO LTD - US2011/288065, 2011, A1 Location in patent: Page/Page column 32
[3]Current Patent Assignee: NIPPON SHINYAKU CO LTD - JP5668756, 2015, B2 Location in patent: Paragraph 0111

10
[ 313350-82-2 ]
[ 1239359-35-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: potassium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂ / 1,4-dioxane; water / 2 h / 90 °C / Inert atmosphere 2: johnphos; sodium t-butanolate / palladium diacetate / toluene / 2 h / 85 °C / Inert atmosphere 3: sodium t-butanolate; XPhos / toluene / 1.5 h / 85 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: NIPPON SHINYAKU CO LTD - US2011/288065, 2011, A1

11
[ 313350-82-2 ]
[ 1239363-07-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂ / 1,4-dioxane; water / 2 h / 90 °C 2: sodium t-butanolate; johnphos; palladium diacetate / toluene / 2 h / 85 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1: potassium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂ / 1,4-dioxane; water / 2 h / 90 °C / Inert atmosphere 2: johnphos; sodium t-butanolate / palladium diacetate / toluene / 2 h / 85 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: NIPPON SHINYAKU CO LTD - JP5668756, 2015, B2
[2]Current Patent Assignee: NIPPON SHINYAKU CO LTD - US2011/288065, 2011, A1

12
[ 313350-82-2 ]
[ 408492-27-3 ]
[ 1239363-06-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 90℃; for 2.0h;Inert atmosphere;	Step 2 2,6-Dichloro-4-(1-isopropyl-1H-pyrazol-4-yl)pyridine 251 mg of <strong>[408492-27-3]2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaboran-2-yl)pyridine</strong> (synthesized by a method described in J. Am. Chem. Soc., 2003, 125, 7792-7793), 325 mg of 4-iodo-1-isopropyl-1H-pyrazole, 381 mg of potassium carbonate and 22 mg of 1,1'-bis(diphenylphosphino)ferrocene-palladium(II)dichloride-dichloromethane complex were added in turn to a degassed mixed solvent of 6 ml of 1,4-dioxane and 2 ml of water, and the mixture was stirred at 90 C. for 2 hours under argon atmosphere. The reaction solution was diluted with ethyl acetate. The solution was washed in turn with water and brine and then dried over magnesium sulfate. The solvent was distilled off under reduced pressure, and then the obtained residue was purified by silica gel column chromatography to obtain 145 mg of the objective compound.
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In 1,4-dioxane; water; at 90℃; for 2.0h;	Step 2 2,6-dichloro-4- (1-isopropyl -1H- pyrazol-4-yl) pyridinein a mixture of degassed 1,4-dioxane 6ml of water 2 ml, 2,6-dichloro-4- ( 4,4,5,5, -. tetra-methyl-1,3,2-dioxaborolan-2-yl) pyridine (J .Am.Chem.Soc, synthesized according to the method described in 2003,125,7792-7793 ) 251 mg, 4- iodo-1-isopropyl -1H- pyrazole 325 mg, potassium carbonate 381mg and 1,1'-bis (diphenylphosphino) ferrocene - palladium (II) dichloride - successively added dichloromethane complex 22 mg, under an argon atmosphere , the mixture was stirred for 2 hours at 90 .The reaction mixture was diluted with ethyl acetate, washed successively with water and saturated brine, and dried with magnesium sulfate.Under reduced pressure, the solvent was distilled off, the resulting residue was purified by silica gel column chromatography to give the title compound 145 mg.

Reference： [1]Patent: US2011/288065,2011,A1 .Location in patent: Page/Page column 33
[2]Patent: JP5668756,2015,B2 .Location in patent: Paragraph 0111

13
[ 18952-87-9 ]
[ 313350-82-2 ]

Reference： [1]Russian Chemical Bulletin,2013,vol. 62,p. 1044 - 1051
Izv. Akad. Nauk, Ser. Khim.,2013,vol. 62,p. 1043 - 1050,8

14
methyl 3,3-dicyano-2-cyclopropylacrylate [ No CAS ]
[ 313350-82-2 ]
methyl 3,3-dicyano-2-cyclopropyl-2-(1-isopropyl-1H-pyrazol-4-yl)propanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 4-iodo-N-isopropyl-1H-pyrazole With TurboGrignard In tetrahydrofuran at 0 - 25℃; for 2h; Stage #2: methyl 3,3-dicyano-2-cyclopropylacrylate In tetrahydrofuran at 0 - 25℃;	23 Methyl-3 ,3 -dicyano-2-cyclopropyl-2-( 1 -isopropyl-JH-pyrazol-3 -yl)propanoate Isopropylmagnesium chloride-lithium chloride complex (5.24 ml, 6.81 mmol) was added dropwise to 4-iodoisopropyl-JH-pyrazole (1.535 g, 6.24 mmol) in THF (10 mL) at 0°C and the reaction was warmed to RT and stirred for a total of 2 h. A solution of methyl 3,3-dicyano-2-cyclopropylacrylate (see Step A of 1-19) (1 g, 5.68 mmol) in THF (4 mL) was added at 0°C. The resulting mixture was allowed to rise to RT slowly and stirred overnight, then was quenched with ice-cold saturated aq. NH4C1 and extracted with EtOAc. The organic layer was dried with Mg504, filtered, and concentrated in vacuo. Purification by silica gel column chromatography using a hexanes/EtOAc gradient (0-1 00%EtOAc/Hexane) afforded the title product. 1 H NMR(500 MHz, CDC13): ö 7.59 (2H, s), 4.47 (1H, s), 4.16 (1H, m), 3.86 (3 H, s), 1.56 (6H, d, J=5Hz), 0.91(1H, m), 0.81 (2H, m), 0.64 (1H, m), 0.46 (1H, m), m/z287.13 (M+1).

Reference： [1]Current Patent Assignee: BASF SE; LABORATOIRE ASL - WO2015/88885, 2015, A1 Location in patent: Page/Page column 47

15
[ 3469-69-0 ]
[ 75-30-9 ]
[ 313350-82-2 ]

Yield	Reaction Conditions	Operation in experiment
92%	With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 12h; Inert atmosphere;	A solution of 4-iodo-1 H-pyrazole (1 g, 5.15 mmol) in DMF (20 mL) was treated with K2CO3 (1.42g, 10.30 mmol) and isopropyl iodide (1 .05 g, 6.19 mmol) at ambient temperature under nitrogen atmosphere. The resulting reaction mixture was heated to 90 °C and stirred for 12 h. The mixture was cooled, diluted with water (50 mL) and extracted with diethyl ether (2 x 50 mL). The combined organics were washed with water (2 x 50 mL), brine (50 mL), dried (Na2S04) and concentrated in vacuo. The crude product was purified by column chromatography on silica gel using 10% EtOAc-hexanes eluent to give 4-iodo- 1 -isopropyl-1 H-pyrazole as a colorless liquid (1 .1 g, 92%). 1 H NMR (400 MHz, CDCIs): δ = 7.50-7.46 (m, 2H), 4.53-4.47 (m, 1 H), 1 .50 (d, J = 6.8 Hz, 6H). LCMS (m/z): 237.2 (M +1 )+.
85%	With caesium carbonate In N,N-dimethyl-formamide at 10℃; for 16h;	14.1 4-Iodo-l-isopropyl-lH-pyrazole 4-Iodo-l-isopropyl-lH-pyrazole (0412) To a stirred solution of 4-iodo-lH-pyrazole (5 g, 25.8 mmol) and CS2CO3 (25.2 g, 77.3 mmol) in DMF (50 mL) was added 2-iodopropane (5.26 g, 30.9 mmol). The mixture was stirred at 10 °C for 16 hours. CS2CO3 was removed by filtration. The filtrate was diluted with H20 (50 mL) and extracted with EtOAc (50 mL). The organic layer was washed with water (20 mL X 6). The organic was dried over Na2S04, concentrated to give the desired product (5.2 g, 85% yield) as colourless oil. 1H NMR (400 MHz, CD3OD) δ 7.75 (s, 1H), 7.47 (s, 1H), 4.55 - 4.48 (m, 1H), 1.45 (d, / = 6.8 Hz, 6H).

Reference： [1]Current Patent Assignee: THE UNIVERSITY OF QUEENSLAND; UNIVERSITY OF DUBLIN - WO2016/131098, 2016, A1 Location in patent: Page/Page column 103; 104
[2]Current Patent Assignee: ROCHE HOLDING AG; MORPHOSYS AG - WO2015/135094, 2015, A1 Location in patent: Page/Page column 62

16
[ 313350-82-2 ]
5-fluoro-4-iodo-1-isopropyl-1H-pyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 4-iodo-N-isopropyl-1H-pyrazole With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 0.5h; Stage #2: With N-fluorobis(benzenesulfon)imide In tetrahydrofuran at -100 - -78℃;	14.2 5-Fluoro-4-iodo-l-isopropyl-lH-pyrazole 5-Fluoro-4-iodo-l-isopropyl-lH-pyrazole (0415) The solution of 4-iodo-l-isopropyl-lH-pyrazole (2.0 g, 8.47 mmol) in THF (20 mL) was cooled to -78 °C. LDA (8.47 mL, 16.94 mmol, 2 M in THF) was added dropwise to the solution at -78 °C and then stirred at -78 °C for 30 min. The reaction mixture was cooled to - 100 °C and N-fluoro-N-(phenylsulfonyl)benzenesulfonamide (10.7 g, 33.89 mmol, dissolved in 20 mL THF) was added dropwise to the reaction mixture. The reaction mixture was stirred at -78 °C for 1 hour. Saturated NH4C1 (50 mL) was added to quench the reaction and then extracted with EtOAc (50 mL x 3). Combined organic layers were dried over Na2S04, filtered and concentrated to give the crude target which was purified by flash column chromatography on silica gel eluting with 0-2% EtOAc in hexanes to afford the desired crude product as colourless oil.

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG; MORPHOSYS AG - WO2015/135094, 2015, A1 Location in patent: Page/Page column 62

17
[ 313350-82-2 ]
5-fluoro-1-isopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: lithium diisopropyl amide / tetrahydrofuran / 0.5 h / -78 °C 1.2: -100 - -78 °C 2.1: isopropylmagnesium bromide / tetrahydrofuran / 1 h / 0 °C 2.2: 2 h / 10 °C

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG; MORPHOSYS AG - WO2015/135094, 2015, A1

18
[ 313350-82-2 ]
(S)-N₂-[1-(4-fluorophenyl)ethyl]-4-(1-isopropyl-1H-pyrazol-4-yl)-N₆-(pyrazin-2-yl)pyridine-2,6-diamine hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: potassium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂ / 1,4-dioxane; water / 2 h / 90 °C 2: sodium t-butanolate; johnphos; palladium diacetate / toluene / 2 h / 85 °C / Inert atmosphere 3: sodium t-butanolate; tris(dibenzylideneacetone)dipalladium⁽⁰⁾ chloroform complex; XPhos / toluene / 1 h / 100 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: NIPPON SHINYAKU CO LTD - JP5668756, 2015, B2

19
[ 313350-82-2 ]
1-isopropyl-1H-pyrazole-4-sulfonyl chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 6 h / 75 °C / Inert atmosphere; Sealed tube 2: acetic acid; 1,3-dichloro-5,5-dimethylhydantoin / water; acetonitrile / 2.58 h / 0 - 20 °C

Reference： [1]Current Patent Assignee: THE UNIVERSITY OF QUEENSLAND; UNIVERSITY OF DUBLIN - WO2016/131098, 2016, A1

20
[ 313350-82-2 ]
1-isopropyl-1H-pyrazole-4-sulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 6 h / 75 °C / Inert atmosphere; Sealed tube 2: acetic acid; 1,3-dichloro-5,5-dimethylhydantoin / water; acetonitrile / 2.58 h / 0 - 20 °C 3: ammonia / tetrahydrofuran / 3.25 h / -78 - 20 °C

Reference： [1]Current Patent Assignee: THE UNIVERSITY OF QUEENSLAND; UNIVERSITY OF DUBLIN - WO2016/131098, 2016, A1

21
[ 100-53-8 ]
[ 313350-82-2 ]
4-benzylsulfanyl-1-isopropyl-1H-pyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
66%	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,4-dioxane at 75℃; for 6h; Inert atmosphere; Sealed tube;	A solution of 4-iodo-1 -isopropyl-1 /-/-pyrazole (1 g, 4.24 mmol) in dioxane (20 mL) was treated sequentially with benzyl mercaptan (0.8g, 6.35 mmol) and DIPEA (1 .1 g, 8.47 mmol) under nitrogen atmosphere. The solution was degassed by purging with argon gas for 15 min. Pd2(dba)3 (40 mg, 0.0423 mmol) and Xantphos (50 mg, 0.0847 mmol) were added under argon atmosphere then the resulting mixture was sealed in the reaction vessel and heated at 75 °C for 6 h. The reaction mixture was cooled, concentrated in vacuo, diluted with water (20 mL) and extracted with EtOAc (2 x 20 mL). The combined organics were washed with water (2 x 50 mL), brine (50 mL), dried (Na2S04) and concentrated in vacuo. The crude product was purified by column chromatography on silica gel using 10% EtOAc-hexanes eluent to give 4- (benzylthio)-l -isopropyl-1 /-/-pyrazole as a yellow liquid (650 mg, 66%). 1H NMR (400 MHz, CDCI3): δ = 7.36 (s, 1 H), 7.26-7.22 (m, 4H), 7.1 1 -7.09 (m, 2H), 4.41 - 4.36 (m, 1 H), 3.76 (s, 2H), 1 .42 (d, J = 6.8 Hz, 6H). LCMS (m/z): 233.3 (M +1 )+

Reference： [1]Current Patent Assignee: THE UNIVERSITY OF QUEENSLAND; UNIVERSITY OF DUBLIN - WO2016/131098, 2016, A1 Location in patent: Page/Page column 103; 104

22
[ 121-46-0 ]
[ 313350-82-2 ]
C₂₀H₂₄N₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With palladium diacetate; potassium carbonate; triphenylphosphine; Trimethylacetic acid In 1,4-dioxane at 100℃; for 16h; Inert atmosphere;

Reference： [1]Padhi, Birakishore; Kang, Geunhee; Kim, Eunmin; Ha, Jeongmin; Kim, Hyun Tae; Lim, Jeewoo; Joo, Jung Min [ACS Catalysis, 2020, vol. 10, # 3, p. 1792 - 1798]

23
C₃₂H₅₁BClNO₇Si [ No CAS ]
[ 313350-82-2 ]
C₃₂H₄₈ClN₃O₅Si [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium phosphate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ In 1,2-dimethoxyethane; water

Reference： [1]Brody, Scott I.; Khatri, Yogan; Pietraszkiewicz, Halina; Schmidt, Jennifer J.; Sherman, David H.; Valeriote, Frederick A.; Zhu, Catherine [ACS Chemical Biology, 2020, vol. 15, # 2, p. 524 - 532]

24
[ 313350-82-2 ]
C₁₇H₂₃N₃O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: isopropylmagnesium bromide / tetrahydrofuran / 0.5 h / -10 - 5 °C 1.2: 3 h / 20 °C 2.1: potassium carbonate / acetonitrile / 10 h / 60 °C

Reference： [1]Current Patent Assignee: PHARMABLOCK SCIENCES (NANJING), INC. - CN111377867, 2020, A

25
[ 313350-82-2 ]
C₁₇H₂₃N₃O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: isopropylmagnesium bromide / tetrahydrofuran / 0.5 h / -10 - 5 °C 1.2: 3 h / 20 °C 2.1: potassium carbonate / acetonitrile / 10 h / 60 °C 3.1: trifluoroacetic acid; triethylsilane / 18 h / 0 - 80 °C

Reference： [1]Current Patent Assignee: PHARMABLOCK SCIENCES (NANJING), INC. - CN111377867, 2020, A

26
[ 313350-82-2 ]
C₁₀H₁₇N₃O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: isopropylmagnesium bromide / tetrahydrofuran / 0.5 h / -10 - 5 °C 1.2: 3 h / 20 °C 2.1: potassium carbonate / acetonitrile / 10 h / 60 °C 3.1: trifluoroacetic acid; triethylsilane / 18 h / 0 - 80 °C 4.1: triethylamine; carbonochloridic acid 1-chloro-ethyl ester / methanol; dichloromethane / 3 h / Cooling with ice; Reflux

Reference： [1]Current Patent Assignee: PHARMABLOCK SCIENCES (NANJING), INC. - CN111377867, 2020, A

27
[ 67442-07-3 ]
[ 313350-82-2 ]
C₈H₁₁ClN₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69.8%	Stage #1: 4-iodo-N-isopropyl-1H-pyrazole With isopropylmagnesium bromide In tetrahydrofuran at -10 - 5℃; for 0.5h; Stage #2: 2-chloro-N-methoxy-N-methylacetamide In tetrahydrofuran at 20℃; for 3h;	3 Preparation of compound IV-3 Compound II-3 (400.00g, 1.69mol, 1.0eq.) was dissolved in 2L THF,Cool down to -10,Drop 2M isopropyl magnesium bromideTHF solution (1.017L, 2.03mol, 1.2eq.),The reaction was stirred at 05 for 30min.Add 2-chloro-N-methoxy-N-methylacetamide dropwise under ice bath(279.7g, 2.03mol, 1.2eq.) in 500mL THF solution,After the addition is complete,The reaction was stirred at room temperature for 3h.TLC detects that the raw material has reacted.Pour the reaction solution into 6L ice water,After stirring, EA is extracted,Combine the organic phases, dry,After concentration, 300.0 g of brown viscous solid was obtained.Add n-heptane/EA mixture,After stirring, filter with suction,The obtained compound IV-3 was 220.2 g of off-white solid, with a yield of 69.80%.

Reference： [1]Current Patent Assignee: PHARMABLOCK SCIENCES (NANJING), INC. - CN111377867, 2020, A Location in patent: Paragraph 0056; 0057; 0058; 0059

28
[ 313350-82-2 ]
(3R)‐1‐methyl‐N‐[1‐(propan‐2‐yl)‐1H‐pyrazol‐4‐yl]piperidin‐3‐amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: [2-(di-tert-butylphosphino)-2′,4′,6′-triisopropyl-1,1′-biphenyl][2-((2-aminoethyl)phenyl)]palladium(II) chloride; sodium t-butanolate / toluene / 4 h / 100 °C / Inert atmosphere 2: lithium aluminium tetrahydride / tetrahydrofuran / 3.33 h / 0 - 85 °C

Reference： [1]Current Patent Assignee: NOSESA CO LTD; NODTHERA LTD - WO2020/249664, 2020, A1

29
[ 313350-82-2 ]
tert‐butyl N‐[(3R)‐1‐methylpiperidin‐3‐yl][1‐(propan‐2‐yl)‐1H‐pyrazol‐4‐yl]sulfamoyl}carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: [2-(di-tert-butylphosphino)-2′,4′,6′-triisopropyl-1,1′-biphenyl][2-((2-aminoethyl)phenyl)]palladium(II) chloride; sodium t-butanolate / toluene / 4 h / 100 °C / Inert atmosphere 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 3.33 h / 0 - 85 °C 3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.33 h / 0 °C 3.2: 4 h / 0 °C

Reference： [1]Current Patent Assignee: NOSESA CO LTD; NODTHERA LTD - WO2020/249664, 2020, A1

30
[ 188111-79-7 ]
[ 313350-82-2 ]
tert‐butyl (3R)‐3‐[1‐(propan‐2‐yl)‐1H‐pyrazol‐4‐yl]amino}piperidine‐1‐carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	With [2-(di-tert-butylphosphino)-2′,4′,6′-triisopropyl-1,1′-biphenyl][2-((2-aminoethyl)phenyl)]palladium(II) chloride; sodium t-butanolate In toluene at 100℃; for 4h; Inert atmosphere;	1 Step 1. Tert-butyl (3R)-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]amino}piperidine-1- carboxylate To a solution of 4-iodo-1-isopropyl-pyrazole (1.18 g, 5.0 mmol) in toluene (10 ml) at rt under N2 was added tert-butyl (3R)-3-aminopiperidine-1-carboxylate (1.0 g, 5.0 mmol), t-BuONa (0.96 g, 10.0 mmol) and [2-(2-aminoethyl)phenyl]-chloro-palladium; ditert-butyl-[2-(2,4,6- triisopropylphenyl)phenyl]phosphane (343 mg, 0.50 mmol). The mixture was stirred at 100° C for 4 h. The solution was concentrated in vacuo and the resulting residue was purified by silica gel chromatography (100 % EtOAc) to give the title compound tert-butyl (3R)-3-[(1- isopropylpyrazol-4-yl)amino]piperidine-1-carboxylate as a yellow oil. Y = 42 %. 1H NMR (400 MHz, MeOD) d 7.26 (s, 1H), 7.15 (s, 1H), 4.46 - 4.34 (m, 1H), 3.99 - 3.61 (m, 2H), 3.05 - 2.95 (m, 3H), 2.05 - 1.95 (m, 2H), 1.80 - 1.70 (m, 1H), 1.46 - 1.44 (m, 6H), 1.44 - 1.42 (m, 10H).

Reference： [1]Current Patent Assignee: NOSESA CO LTD; NODTHERA LTD - WO2020/249664, 2020, A1 Location in patent: Paragraph 01117-01118

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[ CAS No. 313350-82-2 ] {[proInfo.proName]}

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[ 313350-82-2 ] Synthesis Path-Downstream 1~30

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Iodides

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Pyrazoles

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