for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | COC1=C(C=C(C=C1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)O)OC |
|---|---|
| IUPAC Name | 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid |
| InChIKey | APPISXLWZYHSDY-UHFFFAOYSA-N |
| INCHI | 1S/C16H12F3N3O4/c1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(17,18)19)22-14(20-9)7-10(21-22)15(23)24/h3-7H,1-2H3,(H,23,24) |
| Isómeros SMILES | COC1=C(C=C(C=C1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)O)OC |
| PubChem CID | 1046582 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrimidines |
| Alternative Parents | Dimethoxybenzenes Pyrazolo[1,5-a]pyrimidines Pyrazole carboxylic acids and derivatives Phenoxy compounds Anisoles Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Alkyl fluorides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 4-phenylpyrimidine - 5-phenylpyrimidine - Dimethoxybenzene - O-dimethoxybenzene - Pyrazolopyrimidine - Pyrazolo[1,5-a]pyrimidine - Anisole - Phenol ether - Phenoxy compound - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Alkyl fluoride - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Alkyl halide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Peso molecular | 367.280 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 4 |
| Exact Mass | 367.078 Da |
| Monoisotopic Mass | 367.078 Da |
| Topological Polar Surface Area | 86.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 521.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![5-(3,4-Dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid , CAS No.333761-16-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)