[ CAS No. 18048-64-1 ] {[proInfo.proName]}

Name: 18048-64-1|1-(3,4-Dimethylphenyl)-3-methyl-1H-pyrazol-5(4H)-one|97%
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Quality Control of [ 18048-64-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 18048-64-1 ]

Product Details of [ 18048-64-1 ]

CAS No. :	18048-64-1	MDL No. :	MFCD00638319
Formula :	C₁₂H₁₄N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJBBAPXESBCGRU-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	3714577
Synonyms :

Calculated chemistry of [ 18048-64-1 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.23
TPSA :	32.67 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.527 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.985 mg/ml ; 0.00487 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.045 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Safety of [ 18048-64-1 ]

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 [ 18048-64-1 ]

* 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 [ 18048-64-1 ]
Downstream synthetic route of [ 18048-64-1 ]

[ 18048-64-1 ] Synthesis Path-Upstream 1~2

1
[ 141-97-9 ]
[ 60481-51-8 ]
[ 18048-64-1 ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium acetate; acetic acid In water at 120℃; for 7 h;	3,4-dimethylphenylhydrazine hydrochloride (8.7g, 50m mol), was dissolved in 100mlof glacial acetic acid, ethyl acetoacetate (6.5g, 50m mol) and sodium acetate (4.1g,50m mol) , 120 reflux reaction 7h, TLC detection of raw materials reaction completely.Evaporated under reduced pressureglacial acetic acid, was added 100ml of water, 100ml of ethyl acetate 4 times the combined ethyl acetatelayer was not over anhydrous sodium sulfate, and concentrated under reduced pressure to give 1- (3,4-dimethylphenyl) - 3- methyl-1hydrogen - pyrazol-5 (4 hydrogen) -one (8.3g, 82percent yield)

Reference： [1] Patent: CN103360317, 2016, B, . Location in patent: Paragraph 0095; 0105; 0106; 0108

2
[ 141-97-9 ]
[ 13636-53-8 ]
[ 18048-64-1 ]

Yield	Reaction Conditions	Operation in experiment
64%	at 100℃; for 24 h;	A solution of 3,4-dimethylphenylhydrazine (7.3 g; 0.053 mol.) and ethyl acetoacetate (6.9 g; 0.053 mol.) in glacial acetic acid (50.0 mL) was stirred and heated at 100 for 24 h. The solvent was evaporated and the product purified by chromatography (silica gel, 50percent ethyl acetate/hexanes) to afford the title compound (16.8 g; 64percent). MS(ES) m/z 203 [M+H].

Reference： [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 22, p. 3730 - 3745
[2] Patent: US6720345, 2004, B1, . Location in patent: Page column 10
[3] Organic and Biomolecular Chemistry, 2018, vol. 16, # 3, p. 424 - 432
[4] Advanced Synthesis and Catalysis, 2018, vol. 360, # 17, p. 3345 - 3355

[ 18048-64-1 ] Synthesis Path-Downstream 1~41

2
[ 141-97-9 ]
[ 13636-53-8 ]
[ 18048-64-1 ]

Yield	Reaction Conditions	Operation in experiment
64%	In acetic acid; at 100℃; for 24h;	A solution of 3,4-dimethylphenylhydrazine (7.3 g; 0.053 mol.) and ethyl acetoacetate (6.9 g; 0.053 mol.) in glacial acetic acid (50.0 mL) was stirred and heated at 100 for 24 h. The solvent was evaporated and the product purified by chromatography (silica gel, 50% ethyl acetate/hexanes) to afford the title compound (16.8 g; 64%). MS(ES) m/z 203 [M+H].

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 3730 - 3745
[2]Patent: US6720345,2004,B1 .Location in patent: Page column 10
[3]Organic and Biomolecular Chemistry,2018,vol. 16,p. 424 - 432
[4]Advanced Synthesis and Catalysis,2018,vol. 360,p. 3345 - 3355

3
[ 18048-64-1 ]
[ 4857-47-0 ]
4-{<i>N</i>'-[1-(3,4-dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-3-hydroxy-naphthalene-1-sulfonic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 3730 - 3745

4
[ 18048-64-1 ]
4-diazo-1-(3,4-dimethylphenyl)-3-methyl-3-pyrazolin-5-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A pyrazole (j) prepared by the method of Scheme II is treated with a sulfonyl azide such as p-toluenesulfonyl azide in the presence of a base typically triethylamine or pyridine in a suitable solvent such as ethanol, methanol or tetrahydrofuran to afford diazopyrazole (k).

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 3730 - 3745
[2]Patent: US6670387,2003,B1 .Location in patent: Page column 13

5
[ 18048-64-1 ]
4-{<i>N</i>'-[1-(3,4-dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-3-hydroxy-naphthalene-1-carboxylic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 3730 - 3745

6
[ 79-16-3 ]
[ 18048-64-1 ]
[ 340041-33-0 ]

Yield	Reaction Conditions	Operation in experiment
49%	With trichlorophosphate; at 20 - 100℃; for 2h;	1.86 g (9.16 mmol) of [1- (3,] 4-dimethylphenyl) -3- methyl-3-pyrazolin-5-one was dissolved in 3.6 ml of dry dimethylformamide, and 1.02 ml (11.0 mmol) of phosphorus oxychloride was added gradually under cooling with ice at [20C] or below. After the addition, the mixture was heated at [100C] for 2 hours, cooled to room temperature and poured into 30 ml of ice-cold water. Then, the mixture was washed with 10 ml of water and 10 ml of dimethylformamide. The mixed solution was stirred for 18 hours, and the precipitated solid was collected by filtration, washed with 20 ml of water and dried to obtain 1.03 g of the desired product as a pale brown solid (yield 49%). [1H-NMR] (ppm in [CDC13)] [5] = 2.29 (s, 3H), 2.32 (s, 3H), 2.43 (s, 3H), 7.20 (d, 1H, J = 8 Hz), 7.48 (dd, [1H,] J = 8 Hz, 2 Hz), 7.54 (d, [1H, J =] 2 Hz), 9.60 (s, 1H)

Reference： [1]Patent: WO2004/33433,2004,A1 .Location in patent: Page 217-218; 232-233

7
[ 18048-64-1 ]
4-Diazo-1-(3,4-dimethylphenyl)-3-methyl-3-pyrazolin-5-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53%	With 4-toluenesulfonyl azide; triethylamine; at 20℃; for 2h;	a) 4-Diazo-1-(3,4-dimethylphenyl)-3-methyl-3-pyrazolin-5-one [00275] A methanol solution of the compound of Example 25a) (0.85 g, 4.19 mmol) and tosyl azide (0.84 g, 4.19 mmol) was treated with triethylamine (0.42 g, 4.19 mmol). The reaction was stirred at room temperature for 2 hours. It was concentrated and applied to a silica gel column and washed with ethylacetate and hexanes to give the title compound as yellow powder (0.5 g, 53%). MS(ES) m/z 229 [M+H]+. HPLC tR 7.2 min [Ultrasphere ODS, 4.6×250 mm, 2 mL/min, gradient 20-90% acetonitrile/water (0.1% TFA) during 12 min, UV detection at 254 nM]. [00276] b) 4-[1-(3,4-Dimethylphenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]azo}-3-hydroxy-1-napthalenecarboxylic acid [00277] To a solution of the compound from Example 14c) (0.030 g, 0.13 mmol) and the compound from Example 35a) (27 mg, 0.13 mmol) in ethanol (3.0 mL) was added triethylamine (0.30 mL). The reaction was stirred at room temperature for 7d. The solution was concentrated and acidified with 1N HCl. The precipitate was filtered and purified by chromatography [ODS, step gradient, 10-90% acetonitrile/water (0.1% TFA)] to give the title compound as red powder (0.020 g, 36%). MS(ES) m/z 431 [M+H]+, HPLC tR 6.9 min [Ultrasphere ODS, 4.6×250 mm, 2 mL/min, gradient 20-90% acetonitrile/water (0.1% TFA) during 11 min, UV detection at 254 nM].

Reference： [1]Patent: US6670387,2003,B1 .Location in patent: Page column 24

8
[ 18048-64-1 ]
[ 340041-33-0 ]

Yield	Reaction Conditions	Operation in experiment
79%		Phosphorus oxychloride (4.82 mL, 51.6 mmol) was added dropwise to an ice-cooled, stirred suspension of 1-(3,4-dimethylphenyl)-3-methyl-3-pyrazolin-5-one (8.70 g, 43.0 mmol) in dimethylformamide (18.0 mL) at such a rate as to maintain the temperature below 20 C. After the addition, the mixture was heated at 100 C. for 2 h, then cooled, poured into iced water (200 mL). The resulting mixture was stirred for 18 h, then filtered. The solid was washed with water and dried to give the title compound (7.83 g, 79%) as a cream-coloured powder. MS (ES) m/e 231 [M+H]+.

Reference： [1]Patent: US6720345,2004,B1 .Location in patent: Page column 10

9
C₁₅H₁₃NO₅ [ No CAS ]
[ 18048-64-1 ]
(+/-)-2-(3'-{N'-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-2'-hydroxy-biphenyl-3-yl)-propionic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 1; (+)-2-(3'- {N'-[ 1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4- ylidene]-hydrazino)-2'-hydroxy-biphenyl-3-yl)-propionic acid (Compound 101) was prepared as described in Scheme I. 'H NMR (500 MHz, DMSO-d6) 8 7.84 (s, 1H), 7.79 (d, J= 7.0 Hz, 1H), 7.53 (s, 1H), 7.47 (d, J= 7.5 Hz, 1H), 7.36 (t, J = 7.0 Hz, 1H), 7.32 (d, J= 5.5 Hz, 1H), 7.22 (d, J = 7.5 Hz, 1H), 7.05 (d, J = 8.5 Hz, 1H), 6.98 (d, J = 5.0 Hz, 1H), 6.89 (t, J= 6.6 Hz, 1H), 3.72 (q, J = 7.0 Hz, 1H), 2.38 (s, 3H), 2.22 (s, 3H), 2.18 (s, 3H), 1.40 (d, J= 7.0 Hz, 3H).

Reference： [1]Patent: WO2005/118551,2005,A2 .Location in patent: Page/Page column 36; 49

10
C₁₇H₁₃NO₄ [ No CAS ]
[ 18048-64-1 ]
3-{N'-[1-(3,4-dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-biphenyl-2,3'-dicarboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 8; 3- {N'-[ 1 -(3,4-Dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]- hydrazino)-biphenyl-2,3'-dicarboxylic acid (Compound 108) was prepared as described in Scheme II. ¹H NMR (500 MHz, Acetone-d6) 8 8.10-8.06 (m, 2H), 7.77-7.68 (m, 4H), 7.60 (t, J= 7.6 Hz, 1H), 7.30 (dd, J= 7.8, 1.0 Hz, 1H), 7.19 (d, J= 8.3 Hz, 1H), 2.36 (s, 3H), 2.30 (s, 3H), 2.26 (s, 3H).

Reference： [1]Patent: WO2005/118551,2005,A2 .Location in patent: Page/Page column 37; 53-54

11
C₁₃H₈FNO₄ [ No CAS ]
[ 18048-64-1 ]
3'-{N'-[1-(3,4-dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-2'-fluoro-biphenyl-3-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 22; 3'- IN'-[ 1-(3,4-Dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]- hydrazino}-2'-fluoro-biphenyl-3-carboxylic acid (Compound 122) was prepared as in Scheme III. 1H NMR (500MHz, Acetone-d6) 8 8.17 (t, J=1.7 Hz, 1H), 8.10 (ddd, J=7.7, 1.7,1.2 Hz, 1H), 7.81 (ddd, J=7.7, 1.7,1.2 Hz, 1H), 7.72 (m, 1H), 7.67 (t, J=7.7 Hz, 1H), 7.62 (d, J=1.9 Hz, 1H), 7.58 (m, 1H), 7.57 (m, 1H), 7.52 (m, 1H), 7.40 (m, 1H), 7.19 (d, J=8.2 Hz, 1H), 2.29 (s, 3H), 2.25 (s, 3H), 2.13 (s, 3H).

Reference： [1]Patent: WO2005/118551,2005,A2 .Location in patent: Page/Page column 38; 63-64

12
[ 5765-65-1 ]
[ 18048-64-1 ]
[ 1510821-61-0 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 42 - 45

13
[ 591-50-4 ]
[ 18048-64-1 ]
[ 1543006-13-8 ]

Reference： [1]Chemical Communications,2014,vol. 50,p. 1682 - 1684

14
[ 591-50-4 ]
[ 18048-64-1 ]
C₁₈H₁₈N₂O [ No CAS ]

Reference： [1]Chemical Communications,2014,vol. 50,p. 1682 - 1684

15
[ 501-65-5 ]
[ 18048-64-1 ]
3,8,9-trimethyl-5,6-diphenyl-1H-pyrazolo[1,2-a]cinnolin-1-one [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2014,vol. 356,p. 972 - 976

16
[ 376591-97-8 ]
[ 18048-64-1 ]
Eltrombopag [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%		A solution of 3'-amino-2'-hydroxy-1,1'-biphenyl-3-carboxylic acid hydrochloride salt (1.31 g 5.725 mmol) in methanol water, obtained as described in Example 4', was cooled to 0-5 C and a solution of sodium nitrite (0,403 g, 5.840 mmol) in water (2 ml) was added over 15 minutes. The reaction was stirred at 0-10 C for one hour and then it was heated to 20 C. Triethylamine (about 2,5 ml) was added to bring the pH to 8-9 and 1-(3,4-dimethylphenyl)-3-methyl-1 H-pyrazol-5-ona (1.16 g, 5,725 mmol) was added in one portion. The mixture was stirred for 2 hours at 20 C maintaining the pH 8-9. Hydrochloric acid (4M, about 4 ml) was added to adjust the pH to 1.5-2.0. The precipitate was filtered, washed with water and dried at 40 C to yield 2.492 g (93%).
		A solution of 3'-amino-2'-hydroxy-1 ,1 '-biphenyl-3-carboxylic acid hydrochloride salt (1 .31 g 5.725 mmol) in methanol water, obtained as described in Example 4', was cooled to 0-5 C and a solution of sodium nitrite (0,403 g, 5.840 mmol) in water (2 ml) was added over 15 minutes. The reaction was stirred at 0-10 C for one hour and then it was heated to 20 C. Triethylamine (about 2,5 ml) was added to bring the pH to 8-9 and 1 -(3,4- dimethylphenyl)-3-methyl-1 H-pyrazol-5-ona (1 .16 g, 5,725 mmol) was added in one portion. The mixture was stirred for 2 hours at 20 C maintaining the pH 8-9. Hydrochloric acid (4M, about 4 ml) was added to adjust the pH to 1 .5- 2.0. The precipitate was filtered, washed with water and dried at 40 C to yield 2.492 g (93%).

Reference： [1]Patent: EP2799425,2014,A1 .Location in patent: Paragraph 0086
[2]Patent: WO2014/177517,2014,A1 .Location in patent: Page/Page column 19

17
[ 7270-63-5 ]
[ 18048-64-1 ]
3,8,9-trimethyl-1H-pyrazolo[1,2-a]cinnoline-1,5(6H)-dione [ No CAS ]

Reference： [1]Chemical Communications,2015,vol. 51,p. 668 - 671

18
[ 501-65-5 ]
[ 18048-64-1 ]
(Z)-3-amino-1-(5,6-dimethyl-2,3-diphenyl-1H-indol-1-yl)but-2-en-1-one [ No CAS ]

Reference： [1]Organic Letters,2015,vol. 17,p. 310 - 313

19
4-(7-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)benzoic acid hydrobromide [ No CAS ]
[ 18048-64-1 ]
4-(7-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-6-hydroxy-2,3-dihydro-1H-inden-5-yl)benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
44%		4- (7-amino-6-hydroxy-2,3-dihydro-1H - inden-5-yl) benzoic acid hydrobromide(0.5g, 1.43mmol) was dissolved in 15ml of concentrated hydrochloric acid, cooled to 0 , theretowas slowly added dropwise of NaNO2(0.11 g of, 1.51 mmol) aqueous solution (10ml), the reaction incubated0.5h, TLC detection starting material the reaction was complete.Thereto was added 1- (3,4-dimethylphenyl) -3-methyl-1H - pyrazol-5 (4 hydrogen) -one (0.29g, 1.43mmol), the reaction 15min,controlling the reaction temperature is 0 deg.] C, with saturated sodium bicarbonate to adjust the pH value of about 9, was added 10mlof absolute ethanol, naturally to room temperature after the reaction was continued for 24h, TLC detection starting material the reaction was complete,filtered and the resulting cake was washed with 40ml of hydrochloric acid solution (concentration of 2mol / L) washed several times with methanolpulping, beating dichloromethane, filtration give (Z) -4- (7- (2- (1- (3,4-dimethylphenyl) -3-methyl-5-oxo substituting 1,5-dihydro - pyrazol-4-ylidene) hydrazino-yl) -6-hydroxy-2,3-dihydro -1H-indan-5-yl) benzoic acid (0.33mg, yield 44 %).

Reference： [1]Patent: CN103360317,2016,B .Location in patent: Paragraph 0095; 0109; 0110; 0111

20
[ 141-97-9 ]
[ 60481-51-8 ]
[ 18048-64-1 ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium acetate; acetic acid; In water; at 120℃; for 7h;	3,4-dimethylphenylhydrazine hydrochloride (8.7g, 50m mol), was dissolved in 100mlof glacial acetic acid, ethyl acetoacetate (6.5g, 50m mol) and sodium acetate (4.1g,50m mol) , 120 reflux reaction 7h, TLC detection of raw materials reaction completely.Evaporated under reduced pressureglacial acetic acid, was added 100ml of water, 100ml of ethyl acetate 4 times the combined ethyl acetatelayer was not over anhydrous sodium sulfate, and concentrated under reduced pressure to give 1- (3,4-dimethylphenyl) - 3- methyl-1hydrogen - pyrazol-5 (4 hydrogen) -one (8.3g, 82percent yield)

Reference： [1]Patent: CN103360317,2016,B .Location in patent: Paragraph 0095; 0105; 0106; 0108

21
5-[4-amino-3-(benzyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]furan-2-carboxylic acid [ No CAS ]
[ 18048-64-1 ]
5-(4-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)furan-2-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
190 mg		5- (4-amino-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl) - furan-2-carboxylic acid (600mg, 2.20 mmol) was dissolved in 40ml of hydrochloric acid (1mol / L) solution of the temperature was lowered to 0 or less, to which was slowly added dropwise NaNO2 (182mg, 2.63m mol) in 40ml aqueoussolution, drops of completion, the reaction was kept 30min, TLC detection material disappeared, and was added to the reaction mixtureof 1- (3,4 - dimethylphenyl) -3-methyl-1H-pyrrol-5 (4 hydrogen) -one (533 mg of the, 2.63m mol), after 15min with saturated sodium bicarbonate solution to adjust the pH of about 8, was added 40mlof anhydrous Ethanol, naturally rose to room temperature reaction.After 24h, the reaction was complete by LC-MS.Filtered, the filter cake was suspended water, adjusting the PH 5 or so, and then filtered, the filter cake after drying column chromatography to obtain targettarget product (Z) -5- (4- (2- (1- (3,4-dimethyl phenyl) -3-methyl-5-oxo-1,5-hydrogen - pyrazol-4-ylidene) hydrazino-yl) -3-hydroxy-5,6,7,8-tetrahydronaphthalene -2 - yl) - furan-2-carboxylicacid (compound 17) (190mg, 17.8% yield).

Reference： [1]Patent: CN103360317,2016,B .Location in patent: Paragraph 0201; 0207; 0208; 0210

22
5-(3-amino-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)furan-2-carboxylic acid [ No CAS ]
[ 18048-64-1 ]
5-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)furan-2-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
10.8%		5- (2-hydroxy-3-amino-5,6,7,8-tetrahydronaphthalen-2-yl) - furan-2-carboxylic acid(1.0g, 3.66m mol), dissolved in 40ml 1mol / l of HCl solution, cooled to0 , thereto was slowly added dropwise of NaNO2(303 mg of the, 4.39m mol) in 40ml aqueoussolution; BI dropwise, maintaining the reaction temperature of the reaction was continued for 30min, TLC trace starting material 5- (2-hydroxy - 3-amino-5,6,7,8-tetrahydronaphthalen-2-yl) -furan-2-carboxylic acid.Was added1- (3,4-dimethylphenyl) methyl-1H-pyrrol-5 (4 hydrogen) -one (740 mg of, -3-3.66m mol), adjusted pH with saturated sodium bicarbonate solution after 15min about 8, was added40ml of absolute ethanol, the reaction naturally to room temperature.24h after LC-MS testing of raw materials reactionwas complete.Filtered, the filter cake washed with water to prepare a suspension adjust PH around 5, and then filtered, the filter cake after dryingcolumn chromatography to obtain the target product (Z) -5- (3- (2- (1- (3,4-dimethyl phenyl) -3-methyl-5-oxo-1,5-dihydro - pyrazol-4-ylidene) hydrazino) -2-hydroxy-5,6,7,8-tetrahydronaphthalene -1 -yl) - furan-2-carboxylic acid (compound 18) (192mg, 10.8% yield).

Reference： [1]Patent: CN103360317,2016,B .Location in patent: Paragraph 0216; 0226; 0227; 0228

23
[ 405-18-5 ]
[ 18048-64-1 ]
7-(3,4-dimethylphenyl)-5-methyl-4-phenyl-4,7-dihydro-3H-[1,2]oxathiino[6,5-c]pyrazole 2,2-dioxide [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2017,vol. 359,p. 3254 - 3260

24
[ 18048-64-1 ]
2-(3,4-dimethylphenyl)-1-ethyl-5-methyl-4-(p-tolylthio)-1,2-dihydro-3H-pyrazol-3-one [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2018,vol. 16,p. 424 - 432

25
[ 74-96-4 ]
[ 18048-64-1 ]
C₁₄H₁₈N₂O [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2018,vol. 16,p. 424 - 432
[2]Advanced Synthesis and Catalysis,2018,vol. 360,p. 3345 - 3355

26
[ 376592-93-7 ]
[ 18048-64-1 ]
Eltrombopag [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium nitrate; sodium hydrogencarbonate;	Take 11.5g82.4%) of 3'-amino-2'-hydroxybiphenyl-3-formic acid(VI) obtained in step ( 2), (6.8 g, 82.4%) 2-(3,4-dimethylphenyl)-1,2-dihydro-5-methyl-3H-pyrazol-3-one (VII) was added, condensation and cyclization reactions took place, and then Ethanolamine was added under the action of hydrogen to produce the synthesis reaction of Eltrombopag (IX); The 3'-amino-2' hydroxybiphenyl-3-formic acid and 2-(3,4-dimethylphenyl)-1,2-dihydro-5-methyl-3H-pyrazole- 3-one(VII) in step (3), reacted in a mixed solution of sodium nitrate and sodium bicarbonate.

Reference： [1]Patent: CN107915678,2018,A .Location in patent: Paragraph 0018; 0019

27
4,4'-(but-2-yne-1,4-diylbis(oxy))bis(4-methylcyclohexa-2,5-dien-1-one) [ No CAS ]
[ 18048-64-1 ]
(3S,3aS,7aS)-7a-methyl-3-((S)-2,7,8-trimethyl-5-(((1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxy)methyl)-5H-benzo[d]pyrazolo[5,1-b][1,3]oxazin-5-yl)-2,3,3a,7a-tetrahydrobenzofuran-5(4H)-one [ No CAS ]

Reference： [1]Organic Letters,2018,vol. 20,p. 3065 - 3069

28
2'-hydroxy-3'-amino-3-biphenylcarboxylic acid methyl ester [ No CAS ]
[ 18048-64-1 ]
3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-3-biphenylcarboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%		2'-Hydroxy-3'-amino-3-biphenylcarboxylic acid methyl ester (17.27mmol) Dissolved in 80 mL of methanol, Add 4mol/L hydrochloric acid (7.2mL) and cool to about -5C with low temperature cooling. Aqueous sodium nitrite (1.0 eq. sodium nitrite, and 3.0 mL of water) was slowly added dropwise to the above solution at a controlled temperature of approximately -5C. The temperature is about -5C and the reaction is stirred for about 2 hours. Triethylamine (7.2 mL) was added dropwise to adjust the pH to 7-8. Additional 2-(3,4-dimethylphenyl)-1,2-dihydro-5-methyl-3H-pyrazol-3-one (1.0 eq.) was added, The temperature is about 25C and the reaction is stirred for about 4 hours. Add 4mol/L hydrochloric acid dropwise to pH 1-2, filter, The filter cake was washed with 20 mL of methanol. Dry brown red solid 3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)guanidino) -2'-Hydroxy-3-biphenylcarboxylic acid Methyl ester 7.49g, Yield 95.0%

Reference： [1]Patent: CN108101845,2018,A .Location in patent: Paragraph 0179; 0180

29
2'-hydroxy-3'-amino-3-biphenylcarboxylic acid methyl ester [ No CAS ]
[ 18048-64-1 ]
Eltrombopag [ No CAS ]

Reference： [1]Patent: CN108101845,2018,A

30
[ 18048-64-1 ]
4-benzoyl-2-(3,4-dimethylphenyl)-1-ethyl-5-methyl-1,2-dihydro-3H-pyrazol-3-one [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2018,vol. 360,p. 3345 - 3355

31
[ 18048-64-1 ]
4-[1-(3,4-Dimethylphenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]azo}-3-hydroxy-1-napthalenecarboxylic acid [ No CAS ]

Reference： [1]Patent: US6670387,2003,B1

32
C₁₂H₁₆N₂O [ No CAS ]
[ 18048-64-1 ]

Yield	Reaction Conditions	Operation in experiment
94%	With sodium anthraquinone-2-sulfonate; palladium diacetate; potassium carbonate; In chlorobenzene; at 110℃; for 6h;	General procedure: 1a (0.5?mmol), Pd(OAc)2 (5?mol%), AMS (20?mol%), K2CO3 (0.4 equiv.), and dry chlorobenzene (1?mL) were added in a test tube. The reaction mixture was allowed to stir vigorously at 110?C for 6?h. After cooling at room temperature, the mixture was concentrated and the residue was purified by column chromatography on Al2O3 (mobile phase: dichloromethane/methanol or petroleum ether/ethyl acetate) to afford the pure product.

Reference： [1]Tetrahedron Letters,2019,vol. 60,p. 1202 - 1205

33
[ 18048-64-1 ]
1-(3,4-dimethylphenyl)-3-methyl-1H-pyrazol-5-yl sulfurofluoridate [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 5001 - 5008

34
[ 18048-64-1 ]
4-((((benzyloxy)carbonyl)amino)(phenyl)methyl)-1-(3,4-dimethylphenyl)-3-methyl-1H-pyrazol-5-yl acetate [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 9859 - 9863

35
[ 18048-64-1 ]
4-((((benzyloxy)carbonyl)amino)(phenyl)methyl)-1-(3,4-dimethylphenyl)-3-methyl-1H-pyrazol-5-yl acetate [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 9859 - 9863

36
[ 18048-64-1 ]
N-Cbz-benzylamine α-arylsulfonyl [ No CAS ]
C₂₇H₂₇N₃O₃ [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 9859 - 9863

37
[ 18048-64-1 ]
N-Cbz-benzylamine α-arylsulfonyl [ No CAS ]
C₂₇H₂₇N₃O₃ [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 9859 - 9863

38
[ 376592-93-7 ]
[ 18048-64-1 ]
[ 376591-99-0 ]

Yield	Reaction Conditions	Operation in experiment
35.1%	With hydrogenchloride; sodium nitrite; In ethanol; water; at 0℃; for 0.5h;	3) 190g of intermediate II and 2.86L of hydrochloric acid (2M) were weighed in a 10L four-necked flask, and 61.04g of 0.96 L aqueous solution of sodium nitrite was added to the system at a controlled temperature of 0 C. The starting material II was added at 0 C and stirred for 0.5 hours, 3.78 L of ethanol was added and the pH was adjusted to 7-8 with sodium bicarbonate. After stirring at room temperature for 24 hours, suction filtration was performed. The filter cake was slurried with 4.2 L of water for 0.5 h. The filter cake was acidified and slurried with 4.2 L of concentrated hydrochloric acid for 0.5 h. After the solution was dissolved under reflux, the temperature was lowered to 0 C, and the mixture was continuously stirred for 2 hours, and then filtered by suction. After the solid was put into air drying at 55 C for 12 hours, 128.72 g of a dark red solid was obtained. The yield was 35.1% and the purity was 99.1%

Reference： [1]Patent: CN110526870,2019,A .Location in patent: Paragraph 0020; 0022; 0024; 0027; 0029; 0032

39
[ 376592-93-7 ]
[ 141-43-5 ]
[ 18048-64-1 ]
[ 496775-62-3 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 3′-amino-2′-hydroxy biphenyl-3-carboxylic acid With hydrogenchloride; sodium nitrite In methanol; water at 2 - 3℃; for 0.5h; Stage #2: With aminosulfonic acid In methanol; water at 1 - 4℃; for 1.75h; Stage #3: ethanolamine; 3-methyl-1-(3',4'-dimethylphenyl)-2-pyrazolin-5-one In methanol; water at 19 - 25℃; for 7.5h;	5 Example5: Preparation of Crude Eltrombopag Olamine, i.e. compound of formula (I); 3'-Amino-2'-hydroxybiphenyl-3-carboxylic acid (25 g, 0.108 mol, KF 0.6%), compound of formula (VI) obtained according to the example 4, was suspended in methanol (250 ml_) and stirred for about 30 min at room temperature. A solution of HCI 32% (31.1 g, 0.27 mol) in water (47.5 ml_) was added in about 30 min. The resulting dark solution was stirred for 15 min and then cooled to 3 °C. A solution of sodium nitrite (7.5 g, 0.11 mol) in water (25 ml_) was added in about 30 min at 2-3 °C. Sulfamic acid (1 g, 0.04 w/w) in water (25 ml_) was added at 1-2 °C and the resulting mixture was stirred for 1.75 h at 2-4 °C. The suspension was heated to 20 °C and ethanolamine (19 g) was added to adjust to pH 7-8. A solution of (3,4- Dimethylphenyl)-3-methyl-5-pyrazolone, compound of formula (VII), (22.1 g, 0.11 mol) in methanol (250 ml_) was added in about 30 min at 19-20 °C to the suspension and the resulting mixture was stirred for 4.5 h at 20-22 °C. Ethanolamine (14 g) was added to the suspension in 15 min at 22-23 °C and the red-brown suspension obtained was stirred for about 2.5 h at room temperature. The solid precipitated and was collected by filtration, washed with a mixture of methanol and water (1 : 1 , 50 ml_ x 2) and methanol (25 ml_ x 2). The solid was dried at 40 °C under vacuum for about 12 h giving red-brown crystals of crude Eltrombopag Olamine (50.8 g, yield 82.5%, HPLC purity 98.5%,).

Reference： [1]Current Patent Assignee: HOLDING F.I.S. S.P.A. - WO2021/1044, 2021, A1 Location in patent: Paragraph 00122; 00129

40
[ 376592-93-7 ]
[ 18048-64-1 ]
[ 496775-62-3 ]

Yield	Reaction Conditions	Operation in experiment
76%	Stage #1: 3′-amino-2′-hydroxy biphenyl-3-carboxylic acid With hydrogenchloride; sodium nitrite In methanol at 0℃; for 1h; Stage #2: With aminosulfonic acid In methanol; water at 0 - 5℃; for 1h; Stage #3: 3-methyl-1-(3',4'-dimethylphenyl)-2-pyrazolin-5-one In methanol; water at 0 - 30℃;	4 Example 4: Preparation of Eltrompopag Olamine In a round bottom flask, dilute hydrochloric acid (270 mL, prepared by mixing 114 g of 35% w/w hydrochloric acid and 156 g of water) was added to a pre-cooled (0-5° C.) suspension of biphenyl amino compound (A) (100 g; 0.44 mole) in 2.5 Lt of methanol slowly by maintaining temperature of the reaction mass at 0-5° C. Solution of sodium nitrite (120 mL, prepared by dissolving 33.15 g; 0.48 mole, of sodium nitrite in 100 mL of water) was added to the reaction mass at 0-5° C. Reaction mass was stirred at 0-5° C. for 1 h to complete diazotization. Then aqueous solution of sulfamic acid (105 mL, prepared by dissolving 8.5 g; 0.9 mole, in 100 mL of water) was added at 0-5° C. to the mass and stirred at this temperature for another 1 h. (0096) 2′-(3,4-Dimethylphenyl)-5-methyl-(1H)-pyrazole-3-(2H)-one (Compound B) (88.2 g; 0.44 mole) was added to the resulting reaction mass, in one portion at 0-5° C. and then the temperature of reaction mixture was allowed to 20-30° C. Thereafter, monoethanolamine (133 g) was added to the reaction mass at 25-30° C. (pH=8.5-9.5) and further stirred for 2 h, solid product precipitated out. The product was filtered under suction, washed the solid with mixture of methanol: water (100 mL; 1:1 ratio) and dried at 65-70° C. under vacuum (50 mmHg) for 10 h to get Eltrombopag olamine crude (226 g; 92% yield) with >99% purity.

Reference： [1]Current Patent Assignee: AUROBINDO PHARMA LIMITED - US2021/230120, 2021, A1 Location in patent: Paragraph 0095-0096

41
[ 31599-61-8 ]
[ 108-26-9 ]
[ 18048-64-1 ]

Yield	Reaction Conditions	Operation in experiment
70%	With copper (I) iodide; potassium carbonate; N,N-dimethyl-1,2-diaminoethane In acetonitrile Reflux;	9 Example 9) Preparation of 1-(3,4-xylyl)-3-methyl-1H-pyrazol-5(4H)-one 5.9 g of 3-methyl-1H-pyrazol-5(4H)-one was added to 180 ml of acetonitrile, 3,4-dimethyliodobenzene 16.7g, N,N-dimethylethylenediamine 1.3ml,1.14 g of cuprous iodide and 18.2 g of potassium carbonate were stirred and heated to reflux overnight. After the reaction was completed, 1M HCl was added to quench, and then the reaction solution was extracted with ethyl acetate, combine organic phases, dry, after concentration, 8.5 g of 1-(3,4-xylyl)-3-methyl-1H-pyrazol-5(4H)-one was obtained, with a yield of 70%.

Reference： [1]Current Patent Assignee: SUZHOU TERUI PHARMACEUTICAL - CN113929626, 2022, A Location in patent: Paragraph 0051-0053

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[ CAS No. 18048-64-1 ] {[proInfo.proName]}

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[ 18048-64-1 ] Synthesis Path-Upstream 1~2

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Aryls

Amides

Related Parent Nucleus of [ 18048-64-1 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 18048-64-1 ]

Related Parent Nucleus of
[ 18048-64-1 ]