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3-Methyl-5-(trifluoromethyl)-1H-pyrazole

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Name

3-Methyl-5-(trifluoromethyl)-1H-pyrazole

EINECS N/A
CAS No. 10010-93-2 Density 1.355 g/cm3
PSA 28.68000 LogP 1.73690
Solubility N/A Melting Point 88-90 °C(lit.)
Formula C5H5F3N2 Boiling Point 187.3 °C at 760 mmHg
Molecular Weight 150.103 Flash Point 67.1 °C
Transport Information N/A Appearance white to orange powder, crystals crystalline powder and/or chunks
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 10010-93-2 (3-METHYL-5-(TRIFLUOROMETHYL)PYRAZOLE) Hazard Symbols IrritantXi
Synonyms

Pyrazole,3(or 5)-methyl-5(or 3)-(trifluoromethyl)- (7CI);Pyrazole,3-methyl-5-(trifluoromethyl)- (8CI);3-Methyl-5-(trifluoromethyl)pyrazole;Methyl-5-trifluoromethylpyrazole;

Article Data 33

3-Methyl-5-(trifluoromethyl)-1H-pyrazole Synthetic route

367-57-7

1,1,1-Trifluoro-2,4-pentanedione

10010-93-2

5-methyl-3-trifluoromethyl-1H-pyrazole

Conditions
ConditionsYield
With hydrazine In methanol at 0 - 20℃; for 16h;95%
Stage #1: 1,1,1-Trifluoro-2,4-pentanedione With hydrazine hydrate In chloroform for 1h; Reflux;
Stage #2: With phosphorus pentoxide In chloroform for 3h; Reflux;
90%
With hydrazine hydrate In ethanol at 0℃; for 6h; Reflux; Inert atmosphere;82%
155635-51-1

1-(1-pyrrolidinomethyl)-3-trifluoromethylpyrazole

74-88-4

methyl iodide

10010-93-2

5-methyl-3-trifluoromethyl-1H-pyrazole

Conditions
ConditionsYield
With n-butyllithium 1.) THF, -70 deg C, 2 h, 2.) THF, from -70 deg C to r.t.; Yield given. Multistep reaction;
367-57-7

1,1,1-Trifluoro-2,4-pentanedione

A

10010-93-2

3-methyl-5-(trifluoromethyl)pyrazole

B

10010-93-2

5-methyl-3-trifluoromethyl-1H-pyrazole

Conditions
ConditionsYield
Stage #1: 1,1,1-Trifluoro-2,4-pentanedione With hydrazine In 1,4-dioxane
Stage #2: In toluene Heating; Further stages.;
112-90-3

(Z)-9-octadecen-1-amine

C15H12F9N6P

A

C54H108N3P

B

10010-93-2

5-methyl-3-trifluoromethyl-1H-pyrazole

Conditions
ConditionsYield
at 50℃; for 0.0833333h;
10010-93-2

5-methyl-3-trifluoromethyl-1H-pyrazole

60061-68-9

4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole

Conditions
ConditionsYield
With bromine; sodium acetate; acetic acid at 0 - 20℃; for 21.1667h;100%
With N-Bromosuccinimide In N,N-dimethyl-formamide at 25℃; for 1h;99%
10010-93-2

5-methyl-3-trifluoromethyl-1H-pyrazole

20667-12-3

silver(l) oxide

937255-69-1

([3-(CF3),5-(Me)Pz]Ag)3

Conditions
ConditionsYield
In toluene (N2, dark); refluxing overnight mixt. of pyrazole deriv. and silver oxide in toluene; cooling filtration through celite, evapn., elem. anal.;95%
16940-66-2

sodium tetrahydroborate

10010-93-2

5-methyl-3-trifluoromethyl-1H-pyrazole

sodium hydrotris(3-trifluoromethyl-5-methyl-1-pyrazolyl)borate

Conditions
ConditionsYield
at 130℃; for 4h;92%
In kerosene byproducts: H2; 5 equiv. of substituted pyrazole, slow heating to 220°C until evolution of stoich. amt. of H2; cooling to 180°C, collection (filtration), washing (petroleum ether), drying (high vac.); elem. anal.;58%

copper(I) oxide

10010-93-2

5-methyl-3-trifluoromethyl-1H-pyrazole

854763-47-6

[tris(3-trifluoromethyl-5-methylpyrazolate)tricopper(I)]

Conditions
ConditionsYield
With acetonitrile In benzene under N2; CH3CN added to mixt. of Cu2O and pyrazole derivative in benzene, mixt. refluxed for 12 h; cooled, filtered through Celite, filtrate evapd. under vac.; elem. anal.;92%
96-32-2

bromoacetic acid methyl ester

10010-93-2

5-methyl-3-trifluoromethyl-1H-pyrazole

methyl 2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide for 18h;91%
1277-49-2

1-ferrocenylethanol

10010-93-2

5-methyl-3-trifluoromethyl-1H-pyrazole

654083-42-8

ferrocenyl(ethyl)-1N-(3-trifluoromethyl-5-methyl)pyrazole

Conditions
ConditionsYield
With tetrafluoroboric acid In dichloromethane; water addn. of aq. HBF4 to a mixt. of iron complex and heterocycle in CH2Cl2, stirring for 5 min; addn. of Et2O, water, ascorbic acid, sepn., washing org. phase with coldwater, evapn. drying over CaCl2;88%

3-Methyl-5-(trifluoromethyl)-1H-pyrazole Specification

The 1H-Pyrazole,3-methyl-5-(trifluoromethyl)-, with the CAS registry number 10010-93-2, has the systematic name of 3-methyl-5-(trifluoromethyl)-1H-pyrazole. It belongs to the following product categories: Blocks; Fluoro Compounds; Heterocycles; Pyrazole series; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Pyrazoles. And the molecular formula of the chemical is C5H5F3N2.

The characteristics of 1H-Pyrazole,3-methyl-5-(trifluoromethyl)- are as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 6.24; (6)ACD/BCF (pH 7.4): 6.24; (7)ACD/KOC (pH 5.5): 129.09; (8)ACD/KOC (pH 7.4): 129.06; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 28.58 cm3; (15)Molar Volume: 110.7 cm3; (16)Polarizability: 11.33×10-24cm3; (17)Surface Tension: 28.4 dyne/cm; (18)Density: 1.355 g/cm3; (19)Flash Point: 67.1 °C; (20)Enthalpy of Vaporization: 40.62 kJ/mol; (21)Boiling Point: 187.3 °C at 760 mmHg; (22)Vapour Pressure: 0.874 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1nnc(c1)C
(2)InChI: InChI=1/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
(3)InChIKey: DLCHCAYDSKIFIN-UHFFFAOYAR

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