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CAS No. : | 119083-00-0 | MDL No. : | MFCD04110182 |
Formula : | C6H5F3N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VAKOSNKAXYJZRG-UHFFFAOYSA-N |
M.W : | 194.11 | Pubchem ID : | 2807771 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 35.45 |
TPSA : | 55.12 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) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 0.99 |
Log Po/w (XLOGP3) : | 0.68 |
Log Po/w (WLOGP) : | 2.29 |
Log Po/w (MLOGP) : | 0.77 |
Log Po/w (SILICOS-IT) : | 0.82 |
Consensus Log Po/w : | 1.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.62 |
Solubility : | 4.61 mg/ml ; 0.0237 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.41 |
Solubility : | 7.48 mg/ml ; 0.0385 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.06 |
Solubility : | 16.9 mg/ml ; 0.0869 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
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: |
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* 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 |
---|---|---|
94% | With water; lithium hydroxide In tetrahydrofuran at 0 - 20℃; | [00618] Intermediate 65b: I -methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid[00619] To a solution of ethyl 1 -methyl-5-(trifluoromethyl)pyrazole-4-carboxylate (2.91 g, 13.Ogmmol) in THF (52mL) at 0 °Cwas added a solution of lithium hydroxide (627mg, 26.l8mmol) in water (26mL) and the mixture was stirred at room temperature overnight. The mixture was thenacidified to pH 1-2 with 1M HCI and extracted with EtOAc (4 x 5OmL). The combined organic layers were washed with brine (5OmL), dried over Na2SO4, filtered and concentrated in vacuo to give 1- methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (2.39g, 12.33mmol, 94percent yield) as an off-white solid.1H NMR (CDCI3, 400MHz) O/ppm: 8.02 (1H, 5), 4.13 (3H, q, J= 2.0Hz) exchangeable proton notseen. 19F NMR (CDCI3, 400MHz) O/ppm: -57.2.MS Method 2: RT: 1.16 mi mlz 193.0 [M-H] |
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