| Canonical Smiles | C1CS(=O)(=O)CC1N2C=C(C=N2)C(=O)N |
|---|---|
| IUPAC Name | 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide |
| InChIKey | XJYPFNPZUHOBDD-UHFFFAOYSA-N |
| INCHI | 1S/C8H11N3O3S/c9-8(12)6-3-10-11(4-6)7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H2,9,12) |
| Isomeric SMILES | C1CS(=O)(=O)CC1N2C=C(C=N2)C(=O)N |
| PubChem CID | 2765014 |
| Molecular Weight | 229.26 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Pyrazole carboxylic acids and derivatives |
| Direct Parent | Pyrazole-4-carboxamides |
| Alternative Parents | Vinylogous amides Thiolanes Sulfones Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazole-4-carboxamide - Sulfone - Thiolane - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazole-4-carboxamides. These are compounds containing a pyrazole ring that carries a carboxamide group at the 4-position. |
| External Descriptors | Not available |
| Molecular Weight | 229.260 g/mol |
|---|---|
| XLogP3 | -1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 229.052 Da |
| Monoisotopic Mass | 229.052 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 362.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
