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CAS No. : | 83725-05-7 | MDL No. : | MFCD00114577 |
Formula : | C6H9N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LUFRABHJXNJTNZ-UHFFFAOYSA-N |
M.W : | 139.16 | Pubchem ID : | 5246311 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 37.87 |
TPSA : | 57.78 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.06 cm/s |
Log Po/w (iLOGP) : | 0.3 |
Log Po/w (XLOGP3) : | 0.13 |
Log Po/w (WLOGP) : | 0.49 |
Log Po/w (MLOGP) : | -0.43 |
Log Po/w (SILICOS-IT) : | 0.89 |
Consensus Log Po/w : | 0.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.02 |
Solubility : | 13.2 mg/ml ; 0.0949 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.9 |
Solubility : | 17.5 mg/ml ; 0.126 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.98 |
Solubility : | 1.45 mg/ml ; 0.0104 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
43% | With sodium hydrogencarbonate In water for 16 h; Reflux | 4.1.1 N-(3-methyl-1H-pyrazol-5-yl)acetamide (2) 5-methyl-1H-pyrazol-3-amine (1) (10g, 103 mmol) was dissolved in 100 mL of distilled water, NaHCO3 (26g, 309 mmol) was slowly added. Acetic anhydride (19.5 mL, 206 mmol) was then added dropwise and the resulting suspension was heated at reflux for 16 h (monitored by TLC). Then, the mixture was allowed to cool down to RT, white crystals precipitated slowly. The precipitate was collected, washed with water and dried to provide the desired product 2 (6.2g, 44 mmol, 43percent yield) without further purification. Mp: 210-211 °C; 1H NMR (400 MHz, DMSO‑d6) δ 11.92 (s, 1H), 10.19 (s, 1H), 6.24 (s, 1H), 2.17 (s, 3H), 1.96 (s, 3H). |
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