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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC=C(C=C1)CN2C3=NC(=C(C(=C3C(=N2)C)C(=O)O)Cl)C |
|---|---|
| IUPAC Name | 5-chloro-3,6-dimethyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid |
| InChIKey | LSBJILAYPMVZMC-UHFFFAOYSA-N |
| INCHI | 1S/C17H16ClN3O2/c1-9-4-6-12(7-5-9)8-21-16-13(10(2)20-21)14(17(22)23)15(18)11(3)19-16/h4-7H,8H2,1-3H3,(H,22,23) |
| Molecular Weight | 329.8 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrazolopyridines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazolopyridines |
| Alternative Parents | Pyridinecarboxylic acids 1-carboxy-2-haloaromatic compounds Toluenes Methylpyridines Aryl chlorides Vinylogous halides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrazolopyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - 1-carboxy-2-haloaromatic compound - Methylpyridine - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Vinylogous halide - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazolopyridines. These are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms. |
| External Descriptors | Not available |
| Molecular Weight | 329.800 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 329.093 Da |
| Monoisotopic Mass | 329.093 Da |
| Topological Polar Surface Area | 68.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 442.000 |
| 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-chloro-3,6-dimethyl-1-(4-methylbenzyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid , CAS No.1011399-21-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)