| Canonical Smiles | CCOC(=O)C1=C(NN=C1)S(=O)(=O)N2CCOCC2 |
|---|---|
| IUPAC Name | ethyl 5-morpholin-4-ylsulfonyl-1H-pyrazole-4-carboxylate |
| InChIKey | KQZHPUPKXOMYIS-UHFFFAOYSA-N |
| INCHI | 1S/C10H15N3O5S/c1-2-18-10(14)8-7-11-12-9(8)19(15,16)13-3-5-17-6-4-13/h7H,2-6H2,1H3,(H,11,12) |
| Isomeric SMILES | CCOC(=O)C1=C(NN=C1)S(=O)(=O)N2CCOCC2 |
| PubChem CID | 27372850 |
| Molecular Weight | 289.32 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazole carboxylic acids and derivatives |
| Alternative Parents | Organosulfonamides Morpholines Vinylogous amides Sulfonyls Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazole-4-carboxylic acid or derivatives - Morpholine - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Azacycle - Oxacycle - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. |
| External Descriptors | Not available |
| Molecular Weight | 289.310 g/mol |
|---|---|
| XLogP3 | -0.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 289.073 Da |
| Monoisotopic Mass | 289.073 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 415.000 |
| 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 |
