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CAS No. : | 10010-93-2 | MDL No. : | MFCD00829309 |
Formula : | C5H5F3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DLCHCAYDSKIFIN-UHFFFAOYSA-N |
M.W : | 150.10 | Pubchem ID : | 139077 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 28.56 |
TPSA : | 28.68 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.12 cm/s |
Log Po/w (iLOGP) : | 1.05 |
Log Po/w (XLOGP3) : | 1.54 |
Log Po/w (WLOGP) : | 2.89 |
Log Po/w (MLOGP) : | 1.17 |
Log Po/w (SILICOS-IT) : | 2.43 |
Consensus Log Po/w : | 1.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.04 |
Solubility : | 1.35 mg/ml ; 0.00902 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.75 |
Solubility : | 2.66 mg/ml ; 0.0177 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.49 |
Solubility : | 0.486 mg/ml ; 0.00324 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With water; sodium hydroxide In ethanol at 120℃; for 1 h; Microwave irradiation; Sealed tube | General procedure: In a Biotage tube, the relevant trifluoromethylpyrazole (1 mmol) and sodium hydroxide (0.2 g, 5 mmol) were stirred in ethanol/water 1:3 (1.2 mL). The tube was sealed and heated at 120 or 150 °C, as mentioned in the text for 1 h in a microwave oven. The resulting suspension was dissolved in water; the aqueous phase was washed with dichloromethane twice and made acidic with 2 N hydrochloric acid. This was extracted with ethyl acetate twice; the organic layer was washed with brine, dried over magnesium sulfate, and concentrated to dryness to yield the corresponding acid as described below. CAUTION: the reaction conditions used lead to the release of fluorine ions that attack the glass tubes. Never recycle the reaction tubes as their resistance toward pressure and temperature may have been weakened in a process, which is releasing sodium fluoride. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With hydrazine In methanol at 0 - 20℃; for 16 h; | Example 127: Preparation of 5-methyl-3-trifluoromethyl-l/jr-pyrazoleTo a solution of trifluoroacetyl acetone (4.62 g, 30 mmol) in methanol (20 ml), was added slowly at O0C a solution of hydrazine (945 μl, 30 mmol). The reaction mixture was allowed to warm to room temperature and stirred at room temperature for 16 hours. <n="90"/>The reaction mixture was concentrated to give 5-methyl-3-trifluoromethyl-lH-pyrazole as a yellow solid (4.5 g, 95percent yield).1H-NMR (400 MHz, CDCl3): 2.35 (s, 3H, Me), 6.32 (s, IH, CH), 9.88 (bs, IH, NH) ppm. |
90% | Stage #1: With hydrazine hydrate In chloroform for 1 h; Reflux Stage #2: With phosphorus pentoxide In chloroform for 3 h; Reflux |
General procedure: 1.00 equiv. (40.0 mmol) of β-diketones (2a-h) and 30 mL chloroform were introduced in a two-necked reaction flask. 1.00 equiv. (40.0 mmol) of 100percent hydrazine monohydrate was added dropwise to the solution. After refluxing for one hour the reaction mixture was cooled to room temperature and 6 g of P4O10 was added followed by heating to reflux for additional three hours. After cooling, the reaction mixture was slowly mixed with 30 mL of H2O until all residues of P4O10 were diluted. The organic layer was separated and the aqueous layer was washed twice with 20 mL of CHCl3. The solutions were combined, dried with MgSO4, and the containing pyrazoles were crystallized at -36 °C for two days. The pyrazoles were further purified via sublimation to receive pyrazoles 1a-h as colorless crystals. |
82% | With hydrazine hydrate In ethanol at 0℃; for 6 h; Reflux; Inert atmosphere | Hydrazine monohydrate (13.22 g, 12.8 mL, 264.2 mmol) was added to 2-chloropyridine (3 g, 2.5 mL, 26.42 mmol) in a two necked round-bottom flask. The resultinghomogeneous mixture was refluxed for 6 h under argon atmosphere. Then it was allowed tocome to room temperature and extracted with Et2O three times before the remaining aqueouslayer was evaporated under reduced pressure. Water (60 mL) and solid KOH (3 g) was thenadded and resulting mixture was further extracted with diethyl ether (4 x 15 mL). Finally thereaction mixture was washed with brine, dried over anhydrous Na2SO4 and titled compoundwas afforded as brown low melting solid by solvent removal under reduced pressure (1.96 g,68percent). |
61% | With hydrazine hydrate In ethanol for 3 h; Reflux | [0149] A mixture of methyl l,l,l-trifluoropentane-2,4-dione (10 g, 65 mmol, 1 eq) in hydrazine hydrate (3.5 g, 65 mmol, 1 eq) and EtOH (30 mL) was stirred at reflux for 3 h. TLC (petroleum ether/EtOAc = 1 : 1) analysis showed the reaction was completed. The reaction was concentrated in vacuum to give 5-methyl-3-(trifluoromethyl)-lH-pyrazole (6.0 g, yield: 61percent); LC/MS: m/z (M++l) = 151. |
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