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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 | COC(=O)C1=C(N(N=C1)C2=NC=C(C=C2)Br)C3CC3 |
|---|---|
| IUPAC Name | methyl 1-(5-bromopyridin-2-yl)-5-cyclopropylpyrazole-4-carboxylate |
| InChIKey | FJOSEQIDAWCAQV-UHFFFAOYSA-N |
| INCHI | 1S/C13H12BrN3O2/c1-19-13(18)10-7-16-17(12(10)8-2-3-8)11-5-4-9(14)6-15-11/h4-8H,2-3H2,1H3 |
| Isomeric SMILES | COC(=O)C1=C(N(N=C1)C2=NC=C(C=C2)Br)C3CC3 |
| PubChem CID | 46739253 |
| Molecular Weight | 322.2 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Pyrazolylpyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazolylpyridines |
| Alternative Parents | Pyrazole carboxylic acids and derivatives Aryl bromides Vinylogous amides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-pyrazolylpyridine - Pyrazole-4-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond. |
| External Descriptors | Not available |
| Molecular Weight | 322.160 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 321.011 Da |
| Monoisotopic Mass | 321.011 Da |
| Topological Polar Surface Area | 57.000 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 351.000 |
| 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 |