| Pubchem ID | 135300387 |
|---|---|
| CAS | 9061-82-9 |
| IUPAC name | [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC1CCCN(C1)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=C(C=C4)OC)C(F)(F)F |
| InCheykey | InChI=1S/C21H21F3N4O2/c1-13-4-3-9-27(12-13)20(29)17-11-19-25-16(14-5-7-15(30-2)8-6-14)10-18(21(22,23)24)28(19)26-17/h5-8,10-11,13H,3-4,9,12H2,1-2H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 418.42 | 0 | 7 | 3 | 59.7 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Very Low Solubility | Binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Non-Degradable |