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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.
| Canonical Smiles | CCC1=CC=C(S1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)O |
|---|---|
| IUPAC Name | 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid |
| InChIKey | SFBIIGRAKCKHEC-UHFFFAOYSA-N |
| INCHI | 1S/C14H10F3N3O2S/c1-2-7-3-4-10(23-7)8-5-11(14(15,16)17)20-12(18-8)6-9(19-20)13(21)22/h3-6H,2H2,1H3,(H,21,22) |
| Isomeric SMILES | CCC1=CC=C(S1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)O |
| PubChem CID | 4769212 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrazolopyrimidines |
| Subclass | Pyrazolo[1,5-a]pyrimidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazolo[1,5-a]pyrimidines |
| Alternative Parents | Pyrazole carboxylic acids and derivatives 2,5-disubstituted thiophenes Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrazolo[1,5-a]pyrimidine - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - 2,5-disubstituted thiophene - Pyrimidine - Azole - Pyrazole - Heteroaromatic compound - Thiophene - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring. |
| External Descriptors | Not available |
| Molecular Weight | 341.310 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 3 |
| Exact Mass | 341.045 Da |
| Monoisotopic Mass | 341.045 Da |
| Topological Polar Surface Area | 95.700 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 465.000 |
| 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-(5-Ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid , CAS No.676624-08-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)