[ CAS No. 93439-79-3 ]

Name: 93439-79-3|4-(4-Methoxyphenyl)-1H-pyrazol-5-amine|95%
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SKU: A343387
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Quality Control of [ 93439-79-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 93439-79-3 ]

Product Details of [ 93439-79-3 ]

CAS No. :	93439-79-3	MDL No. :	MFCD00141526
Formula :	C₁₀H₁₁N₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMQAYHNPVNGXMQ-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	2766938
Synonyms :

Calculated chemistry of [ 93439-79-3 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.92
TPSA :	63.93 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.773 mg/ml ; 0.00409 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.721 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0567 mg/ml ; 0.0003 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Safety of [ 93439-79-3 ]

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 [ 93439-79-3 ]

* 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 [ 93439-79-3 ]

[ 93439-79-3 ] Synthesis Path-Downstream 1~16

Yield	Reaction Conditions	Operation in experiment
		88.1 The title compound is prepared as described in example 1, (Stage 1.4 and 1.2); using (4-methoxy-phenyl)-acetonitrile instead. White crystals; mp. 198-201° C.; MS(ESI+):m/z=190 (M+H)+; HPLC: AtRet=2.85 minutes (System1).
		95.88.1 Stage 88.1: 4-(4-Methoxy-phenyl)-2H-pyrazol-3-ylamine Stage 88.1: 4-(4-Methoxy-phenyl)-2H-pyrazol-3-ylamine The title compound is prepared as described in example 8, (Stage 1.4 and 1.2); using (4-methoxy-phenyl)-acetonitrile instead. White crystals; mp. 198-201° C.; MS(ESI+):m/z=190 (M+H)+; HPLC: AtRET=2.85 minutes (System1).

2
[ 1023298-53-4 ]
[ 93439-79-3 ]
[ 1026670-61-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium phosphate In 1,4-dioxane at 100℃; for 15h;	17 Example 17; Preparation of Compound 16; A tube containing a stir bar was charged with a solution of 4-(4-methoxy- phenyl)-2H-pyrazol-3-ylamine (0.10 mmol), Pd2(DBA)3 (5.0 μmol, 4.6 mg), Xantphos (0.010 mmol, 5.8 mg) and Compound A (0.050 mmol, 23 mg) in dioxane (1 mL). To the solution was then added K3PO4 (0.10 mmol, 21 mg) and the reaction tube was flushed with N2 then sealed tightly. The resulting reaction was heated to 100 °C and allowed to stir at this temperature for about 15 hours, then cooled to room temperature. The reaction mixture was then diluted with acetonitrile (5 mL), the EPO resulting solution was centrifuged for about 2 hours at a speed of about 1000 rpm, and the supernatant was collected and concentrated in vacuo. To the resulting residue was added TFA (0.5 mL) and the resulting solution was allowed to stand for 10 minutes, then concentrated in vacuo. The resulting residue was purified using reverse phase HPLC to provide Compound 16.

Reference： [1]Current Patent Assignee: MERCK & CO INC - WO2008/54749, 2008, A1 Location in patent: Page/Page column 127-128

3
[ 104-47-2 ]
[ 93439-79-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium / 20 - 50 °C 2: hydrazine hydrate; acetic acid / toluene / 3 h / Reflux

Reference： [1]Current Patent Assignee: SYNERGENICS LCC - US2012/277224, 2012, A1

4
[ 74053-94-4 ]
[ 93439-79-3 ]
[ 1404447-08-0 ]

Yield	Reaction Conditions	Operation in experiment
63%	With acetic acid at 110℃; Sealed tube;	82.3 Step 3. 5-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one A solution of 4-(4-methoxyphenyl)-1H-pyrazol-5-amine (189 mg, 1.00 mmol, 1.00 equiv) in acetic acid (2 mL) was placed into an 8-mL tube. Then ethyl 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxopropanoate (289 mg, 1.156 mmol, 1.1 equiv, 90%) was added and the tube was sealed. The reaction was stirred overnight at 110° C. Then the reaction was concentrated in vacuo to dryness. The residue was diluted with 5 mL of methanol and the resulting solids were collected by filtration, and washed with methanol. Drying afforded 240 mg (63%) of 5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one as a white solid. LC-MS: (ES, m/z): 376 [M+H]+ 1H-NMR (300 MHz, DMSO, ppm): δ 11.97 (s, 1H), 8.08 (s, 1H), 7.55 (d, J=8.1

Reference： [1]Current Patent Assignee: SYNERGENICS LCC - US2012/277224, 2012, A1 Location in patent: Page/Page column 88

5
[ 35070-82-7 ]
[ 93439-79-3 ]

Yield	Reaction Conditions	Operation in experiment
52%	With hydrazine hydrate; acetic acid In toluene for 3h; Reflux;	82.2 Step 2. 4-(4-Methoxyphenyl)-1H-pyrazol-5-amine A solution of 2-(4-methoxyphenyl)-3-oxopropanenitrile (1.75 g, 10.00 mmol, 1.00 equiv) in toluene (30 mL) was placed into a 100-mL round-bottom flask. Then N2H4H2O (1 g, 20.00 mmol, 2.00 equiv) and acetic acid (2.1 g, 35.00 mmol, 3.50 equiv) were added. The resulting reaction was heated to reflux for 3 hrs. The reaction was concentrated in vacuo and diluted with 5 ml of MeOH. The resulting solid was filtered and washed with methanol. The solid was dried in an oven in vacuo. This resulted in 1.0 g (52%) of 4-(4-methoxyphenyl)-1H-pyrazol-5-amine as a yellow solid. LC-MS: (ES, m/z): 190 [M+H]+ 1H-NMR (300 MHz, DMSO, ppm): δ 11.60 (s, 1H), 7.58 (s, 1H), 7.43 (d, J=8.7 Hz, 2H), 6.92 (d, J=8.7 Hz, 2H), 4.61 (s, 2H), 3.75 (s, 3H)
	With hydrazine hydrate In methanol at 160℃; for 0.166667h; Microwave irradiation;

Reference： [1]Current Patent Assignee: SYNERGENICS LCC - US2012/277224, 2012, A1 Location in patent: Page/Page column 88
[2]Lim, Felicia Phei Lin; Luna, Giuseppe; Dolzhenko, Anton V. [Tetrahedron Letters, 2014, vol. 55, # 37, p. 5159 - 5163]

6
[ 14271-83-1 ]
[ 93439-79-3 ]
[ 93439-79-3 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrazine hydrate; acetic acid In ethanol at 50℃; for 7h; Overall yield = 70 %;

Reference： [1]Petrov; Kasatochkin; Emelina [Russian Journal of Organic Chemistry, 2012, vol. 48, # 8, p. 1111 - 1120][Zh. Org. Khim., 2012, vol. 48, # 8, p. 1113 - 1121,9]

7
[ 420-04-2 ]
[ 122-51-0 ]
[ 93439-79-3 ]
4-amino-8-(4-methoxyphenyl)pyrazolo[1,5-a][1,3,5]triazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	In methanol at 150℃; for 0.416667h; Microwave irradiation; regioselective reaction;	General method for the synthesis of 5-aza-9-deaza-adenines 6. General procedure: A mixture of 5-aminopyrazole 4 (1.3 mmol), cyanamide (63.3 mg, 1.5 mmol) and triethylorthoformate (0.3 mL, 2.3 mmol) in MeOH (2 mL) was irradiated in a 10mL seamless pressure vial using a CEM Discover microwave synthesizer operating at maximal microwave power up to 150 W at 150 °C for 25 min. After cooling, the precipitated product 6 was filtered, washed with cold MeOH and dried under vacuum.

Reference： [1]Lim, Felicia Phei Lin; Luna, Giuseppe; Dolzhenko, Anton V. [Tetrahedron Letters, 2014, vol. 55, # 37, p. 5159 - 5163]

8
[ 100-52-7 ]
[ 126-81-8 ]
[ 93439-79-3 ]
3-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-5,6,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8(4H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With montmorillonite

Reference： [1]Petrov; Kasatochkin [Russian Journal of Organic Chemistry, 2014, vol. 50, # 10, p. 1485 - 1495][Zhurnal Organicheskoi Khimii, 2014, vol. 50, # 10, p. 1498 - 1508,11]

9
[ 100-52-7 ]
[ 126-81-8 ]
[ 93439-79-3 ]
3-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: montmorillonite 2: ammonium cerium (IV) nitrate / acetone / 4 h

Reference： [1]Petrov; Kasatochkin [Russian Journal of Organic Chemistry, 2014, vol. 50, # 10, p. 1485 - 1495][Zhurnal Organicheskoi Khimii, 2014, vol. 50, # 10, p. 1498 - 1508,11]

10
4-(dimethylamino)-3-{5-[4-(pyridin-2-yl)piperazin-1-yl]-1,2,4-thiadiazol-3-yl}but-3-en-2-one [ No CAS ]
[ 93439-79-3 ]
3-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-5-[4-(pyridin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	In acetic acid for 0.166667h; Reflux;	3-[3-(4-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-5-[4-(pyridin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole (9b) A solution of enaminone 3b (3.58 g, 0.01 mol) and 4-(4-methoxyphenyl)-1H-pyrazol-5-amine (8b) (2.08 g, 0.011 mol) in acetic-acid was refluxed for 10 min. A precipitate formed after cooling was filtered, washed with isopropyl alcohol, and dried in vacuo.The yield was 2.90 g (60%). M.p. 175-176 °C. 1H NMR(DMSO-d6), δ: 2.20 (s, 3 H, CH3); 3.25-3.40 (m, 8 H, 4 CH2);3.70 (s, 3 H, CH3O); 6.77 (t, 1 H, H Py, J = 7.2 Hz); 6.90 (d, 1 H,H Py, J = 7.2 Hz); 7.10 (m, 2 H, H arom); 7.45 (t, 1 H, HPy, J = 7.3 Hz);8.10 (m, 2 H, H arom); 8.20 (d, 1 H, H Py, J = 7.2 Hz); 8.70(s, 1 H, CH); 9.23 (s, 1 H, CH). 13C NMR (DMSO-d6), δ:15.23, 43.80, 48.27, 55.15, 107.50, 109.97, 113.53, 113.58,114.21, 124.18, 127.13, 137.75, 137.81, 143.03, 146.91, 147.67,149.91, 157.87, 158.49, 165.67, 184.22. MS, m/z (Irel (%)): 484[M]+ (100), 469 (5), 364 (6), 351 (6), 335 (5), 264 (8), 249 (11),66 (6). Found (%): C, 63.49; H, 5.01; N, 24.59. C24H24N8S.Calculated (%): C, 63.42; H, 4.98; N, 24.65.

Reference： [1]Shikhaliev, Kh. S.; Romanov; Shestakov; Stolpovskaya; Krysin, M. Yu.; Potapov, A. Yu.; Proshin [Russian Chemical Bulletin, 2016, vol. 65, # 4, p. 1008 - 1012][Izv. Akad. Nauk, Ser. Khim., 2016, # 4, p. 1008 - 1012,5]

11
[ 141-97-9 ]
[ 93439-79-3 ]
ethyl 4-methyl-8-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
32%	Stage #1: 5-amino-4-(4-methoxyphenyl)-1Н-pyrazole With hydrogenchloride; sodium nitrite In water Stage #2: ethyl acetoacetate With sodium acetate In water at 20℃; for 1h;	12 5.6. General procedure for the synthesis of compounds 7c-f, 7h-p General procedure: The suitable 4-substituted-5-aminopyrazoles (1c-f, 1h-p) (20 mmoles) were diazotized as usual and the solution of diazonium salt was treated with of sodium acetate (24 mmoles) at room temperature and stirred until to complete dissolution. At this solution was then added ethyl acetoacetate (20.0 mmoles) in ethanol and stirred for 1 h at room temperature. The final compounds were recovered by filtration after addition of water or by extraction if a precipitate was not formed. Starting from 1f, in this reaction condition, a byproduct is formed and identified as 1H-Benzo[h]pyrazolo[3,4-c]cinnoline, 10. The unambiguous synthesis of this latter was obtained as described below.

Reference： [1]Guerrini, Gabriella; Ciciani, Giovanna; Daniele, Simona; Martini, Claudia; Costagli, Camilla; Guarino, Chiara; Selleri, Silvia [Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 9, p. 2475 - 2487]

12
[ 93439-79-3 ]
ethyl 4-(2-dimethylaminovinyl)-8-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: hydrogenchloride; sodium nitrite / water 1.2: 1 h / 20 °C 2.1: piperidine / toluene / 90 °C

13
[ 93439-79-3 ]
1,4-dihydro-8-(4-methoxyphenyl)-3-(1'H-pyrazolo-3-yl)pyrazolo[5,1-c][1,2,4]triazin-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: hydrogenchloride; sodium nitrite / water 1.2: 1 h / 20 °C 2.1: piperidine / toluene / 90 °C 3.1: hydrazine hydrate; sodium acetate; acetic acid / Reflux

14
[ 93439-79-3 ]
8-(4-methoxyphenyl)-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: tetrahydrofuran / 0.03 h / 0 - 20 °C 1.2: 0.08 h / 100 °C / Microwave irradiation; Sealed tube 2.1: sodium hydroxide / tetrahydrofuran / 0.05 h / 80 °C / Sealed tube; Microwave irradiation 3.1: tetrahydrofuran / 0.25 h / 20 °C

Reference： [1]Besson, Thierry; Elie, Jonathan; Fruit, Corinne [Molecules, 2021, vol. 26, # 12]

15
[ 93439-79-3 ]
[ 1448466-71-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: tetrahydrofuran / 0.03 h / 0 - 20 °C 1.2: 0.08 h / 100 °C / Microwave irradiation; Sealed tube 2.1: sodium hydroxide / tetrahydrofuran / 0.05 h / 80 °C / Sealed tube; Microwave irradiation

Reference： [1]Besson, Thierry; Elie, Jonathan; Fruit, Corinne [Molecules, 2021, vol. 26, # 12]

16
[ 16182-04-0 ]
[ 93439-79-3 ]
C₁₃H₁₃ClN₄O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Ethoxycarbonyl isothiocyanate; 5-amino-4-(4-methoxyphenyl)-1Н-pyrazole In tetrahydrofuran at 0 - 20℃; for 0.0333333h; Stage #2: In tetrahydrofuran at 100℃; for 0.0833333h; Microwave irradiation; Sealed tube;	3.2.1. Synthesis of 2-Thioxo-1H-pyrazolo[1,5-a][1,3,5]triazin-4-one (3a) General procedure: In a microwave vial, ethoxycarbonyl isothiocyanate (1.0 equiv.) was added dropwiseto a solution of 5-aminopyrazole 1a-n (1.0 equiv.) in dry THF (3 mL) at 0 °C. Aftercomplete addition, the mixture was stirred 2 min at room temperature and the vial wassealed, deposited in a microwave reactor and heated at 100 °C for 5 min. After cooling,NaOH 2N (2.0 equiv.) was added and the vessel was sealed again and irradiated at 80 °Cfor 3 min. After cooling, the resulting aqueous solution was acidified (pH < 5) with HCl2N then the precipitate was filtered off, washed with water up to neutral pH, trituratedwith Et2O then DCM and dried under vacuum to give 3a (4.601 g, 94%) as a white solid(4.601 g, 94%) from 1a (2.5 g, 29.20

Reference： [1]Besson, Thierry; Elie, Jonathan; Fruit, Corinne [Molecules, 2021, vol. 26, # 12]

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 93439-79-3 ]

Quality Control of [ 93439-79-3 ]

Related Doc. of [ 93439-79-3 ]

Product Details of [ 93439-79-3 ]

Calculated chemistry of [ 93439-79-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 93439-79-3 ]

Application In Synthesis of [ 93439-79-3 ]

[ 93439-79-3 ] Synthesis Path-Downstream 1~16

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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