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CAS No.: | 764667-65-4 |
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Name: | (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one |
Article Data: | 33 |
Molecular Structure: | |
Formula: | C16H12F6N4O2 |
Molecular Weight: | 406.287 |
Synonyms: | 1,2,4-Triazolo[4,3-a]pyrazine,7-[1,3-dioxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-(9CI);4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one;7-[1,3-Dioxo-4-(2,4,5-trifluorophenyl)butyl]-3-trifluoromethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine; |
EINECS: | 619-997-4 |
Density: | 1.607 g/cm3 |
Melting Point: | 82-84°C |
Boiling Point: | 513.902 °C at 760 mmHg |
Flash Point: | 264.598 °C |
Appearance: | brown oil |
PSA: | 68.09000 |
LogP: | 2.19620 |
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Conditions | Yield |
---|---|
With 4-methyl-morpholine In ethyl acetate for 6h; Reflux; | 98.1% |
With N-ethyl-N,N-diisopropylamine In Isopropyl acetate at 85℃; for 4h; | 93.3% |
With N-ethyl-N,N-diisopropylamine In Isopropyl acetate at 85℃; for 3.5h; | 92% |
3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Conditions | Yield |
---|---|
In N,N-dimethyl acetamide at 41.1℃; Kinetics; Further Variations:; Temperatures; | 91% |
4-(2,4,5-trifluorophenyl)-3-oxobutanoic acid
3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Conditions | Yield |
---|---|
Stage #1: 4-(2,4,5-trifluorophenyl)-3-oxobutanoic acid With oxalyl dichloride In dichloromethane at 10 - 35℃; Stage #2: 3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine With triethylamine In dichloromethane at 0 - 15℃; | 91% |
cycl-isopropylidene malonate
(2,4,5-trifluorophenyl)acetic acid
3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Conditions | Yield |
---|---|
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In acetonitrile at 45 - 55℃; Large scale reaction; Stage #2: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride With trifluoroacetic acid In acetonitrile at 50 - 55℃; for 6h; Large scale reaction; | 90% |
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 20 - 50℃; for 2 - 3h; Stage #2: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In N,N-dimethyl acetamide at 40 - 70℃; Stage #3: With sodium hydrogencarbonate In N,N-dimethyl acetamide; water at 20 - 45℃; | 89% |
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In acetonitrile at 20 - 50℃; for 2 - 3h; Stage #2: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride With trifluoroacetic acid In acetonitrile at 40 - 55℃; for 6h; | |
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In ISOPROPYLAMIDE at 0 - 40℃; for 2 - 3h; Stage #2: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In ISOPROPYLAMIDE at 40 - 70℃; | |
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; N-ethyl-N,N-diisopropylamine In acetonitrile at 50℃; Stage #2: With pivaloyl chloride In acetonitrile at 50℃; for 3.75h; Stage #3: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride With trifluoroacetic acid In acetonitrile at 55℃; for 6h; |
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Conditions | Yield |
---|---|
With hydrogenchloride In water; ethyl acetate at 25 - 30℃; | 90% |
With hydrogenchloride In water; ethyl acetate at 25 - 30℃; for 0.5h; | 90% |
2,4,5-trifluorobenzyl bromide
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Conditions | Yield |
---|---|
Stage #1: 2,4,5-trifluorobenzyl bromide With magnesium In tetrahydrofuran at 35 - 45℃; for 2.16667h; Stage #2: 3-oxo-3-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]propanenitrile In tetrahydrofuran; toluene at 0 - 5℃; for 4h; Temperature; | 89.5% |
(2,4,5-trifluorophenyl)acetic acid
3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Conditions | Yield |
---|---|
Stage #1: (2,4,5-trifluorophenyl)acetic acid With cycl-isopropylidene malonate; N-ethyl-N,N-diisopropylamine; dmap In ISOPROPYLAMIDE at 20 - 40℃; Stage #2: With pivaloyl chloride In ISOPROPYLAMIDE at 0 - 5℃; for 1 - 3h; Stage #3: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In ISOPROPYLAMIDE at 40 - 70℃; | 89% |
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 0 - 40℃; for 2 - 3h; Stage #2: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In N,N-dimethyl acetamide at 40 - 70℃; for 1h; |
cycl-isopropylidene malonate
3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
(2,4,5-trifluorophenyl)acetic acid
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Conditions | Yield |
---|---|
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 50 - 55℃; Stage #2: 3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine With trifluoroacetic acid In N,N-dimethyl acetamide at 55℃; for 6h; | 84% |
3-oxo-4-(2,4,5-trifluorophenyl)-butyric acid ethyl ester
3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Conditions | Yield |
---|---|
With potassium tert-butylate In tetrahydrofuran at 20℃; for 1h; Reagent/catalyst; Solvent; Temperature; | 82% |
cycl-isopropylidene malonate
3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Conditions | Yield |
---|---|
Stage #1: 2-(2,3,4-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In Isopropyl acetate at 45℃; for 0.166667h; Stage #2: cycl-isopropylidene malonate In Isopropyl acetate at 20 - 40℃; for 25.5h; Stage #3: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In Isopropyl acetate at 90℃; for 12h; | 71% |
Stage #1: 2-(2,3,4-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In ISOPROPYLAMIDE at 45℃; for 0.166667h; Stage #2: cycl-isopropylidene malonate In ISOPROPYLAMIDE at 20 - 50℃; for 25h; Stage #3: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In ISOPROPYLAMIDE at 90℃; for 12h; | 69% |
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1.607 g/cm3
The (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one with the cas number 764667-65-4. It is also called (1)1,3-butanedione, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)- ; (2)1,3-butanedione, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)- ; (3)(2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one
Properties of (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one:(1)ACD/LogP: 2.42 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1 ; (4)ACD/LogD (pH 7.4): 1 ; (5)ACD/BCF (pH 5.5): 8 ; (6)ACD/BCF (pH 7.4): 8 ; (7)ACD/KOC (pH 5.5): 149 ; (8)ACD/KOC (pH 7.4): 149 ; (9)#H bond acceptors: 6 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 4 ; (12)Polar Surface Area: 68.09 Å2 ; (13)Index of Refraction: 1.58 ; (14)Molar Refractivity: 84.117 cm3 ; (15)Molar Volume: 252.865 cm3 ; (16)Polarizability: 33.347 ×10-24cm3 ; (17)Surface Tension: 41.752 dyne/cm ; (18)Density: 1.607 g/cm3 ; (19)Flash Point: 264.598 °C ; (20)Enthalpy of Vaporization: 78.542 kJ/mol ; (21)Boiling Point: 513.902 °C at 760 mmHg ; (22)Vapour Pressure: 0 mmHg at 25°C
You can still convert the following datas into molecular structure :
1. SMILES: Fc1cc(c(F)cc1F)CC(=O)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
2. InChI: InChI=1/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2