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CAS No. : | 13808-62-3 | MDL No. : | MFCD01569521 |
Formula : | C10H10N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LANBPXHLIUYXOT-UHFFFAOYSA-N |
M.W : | 158.20 | Pubchem ID : | 283921 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.99 |
TPSA : | 28.68 Ų |
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) : | -5.67 cm/s |
Log Po/w (iLOGP) : | 1.44 |
Log Po/w (XLOGP3) : | 2.24 |
Log Po/w (WLOGP) : | 2.39 |
Log Po/w (MLOGP) : | 1.77 |
Log Po/w (SILICOS-IT) : | 3.06 |
Consensus Log Po/w : | 2.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.84 |
Solubility : | 0.226 mg/ml ; 0.00143 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.48 |
Solubility : | 0.526 mg/ml ; 0.00333 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.13 |
Solubility : | 0.0118 mg/ml ; 0.0000748 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.78 |
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: |
* 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 |
---|---|---|
88% | Stage #1: With hydrazine In ethanol; water at 20℃; for 3 h; Heating / reflux Stage #2: With hydrogenchloride In water |
5.7 g (35.4 mmol) of the 2-formylpropiophenone synthesized in Step 1 was dissolved in 150 ml of ethanol. At room temperature, 2.4 g (37.7 mmol) of 80percent hydrazine hydrate was dropwise added to the solution, followed by stirring at the same temperature for 1 hour and further by heating under reflux for 2 hours. After reaction had been completed, the reaction mixture was cooled to room temperature and the solvent was distilled away. As a result, 5.2 g (33.2 mmol) of 3-phenyl-4-methylpyrazole was obtained as a white crystal. The yield was 88percent. The product synthesized was subjected to the next reaction without purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With tetrabutylammomium bromide; toluene-4-sulfonic acid hydrazide; sodium hydroxide In water at 80℃; for 10 h; Air atmosphere | General procedure: A Schlenk tube with a magnetic stir bar charged with α,β-unsaturated carbonyl compounds (0.5 mmol, 1 equiv), tosyl hydrazide (0.6 mmol, 1.2 equiv), NaOH (1.5 equiv), (n-Bu)4NBr (1.5 equiv). The reaction vessel was placed in an 80 °C oil bath, and then stirring at this temperature for 10 h. The reaction mixture was then allowed to cool to ambient temperature, and diluted with 20 mL of ethyl acetate, and washed with brine (15 mL), water (15 mL), and then the organic layer was dried over Na2SO4. After concentrated in vacuo, the crude product was purified by column chromatography. The identity and purity of the known product was confirmed by 1H NMR, 13C NMR, and GC-MS. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With sodium hydroxide; sodium iodide In water | Example 2 Preparation of 3-Phenyl-4-Methylpyrazole (Compound of the Formula I where R1 is Phenyl, R2 is Methyl, R3 is H) 74.8 g (0.505 mol) of isopropyl phenyl ketone are added dropwise over the course of 2 hours to a suspension of 490 g (3.0 mol) of 60percent strength sulfuric acid, 31.25 g (0.5 mol) of 80percent strength hydrazine hydrate and 0.5 g (3.33 mmol) of sodium iodide at 125° C. After stirring at 125° C. for one hour, the temperature is brought to 140° C. by distilling out 155 ml of water. After cooling, the mixture is adjusted to pH 7.5 with 640 g (4.0 mol) of sodium hydroxide solution. The residue after filtration and drying was recrystallized from ethanol. 69.2 g of pale brown crystals are obtained with a melting point of 115° C. and a purity of 97percent (HPLC), which corresponds to a yield of 85percent of theory. Identification takes place through the physicochemical data. |
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