| Canonical Smiles | CC1=NN(C(=C1)I)C |
|---|---|
| IUPAC Name | 5-iodo-1,3-dimethylpyrazole |
| InChIKey | AEXAZEZTTPOFKW-UHFFFAOYSA-N |
| INCHI | 1S/C5H7IN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3 |
| Isomeric SMILES | CC1=NN(C(=C1)I)C |
| PubChem CID | 13070796 |
| Molecular Weight | 222.029 |
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 | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Azoles |
| Alternative Parents | Heteroaromatic compounds Vinyl iodides Iodoalkenes Hydrazones Azacyclic compounds Organopnictogen compounds Organoiodides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Azole - Azacycle - Iodoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Hydrazone - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as azoles. These are organic compounds comprising a five-member nitrogen heterocyclic ring containing at least one other non-carbon atom of either nitrogen, sulfur, or oxygen. The parent compounds are aromatic and have two double bonds; there are successively reduced analogs (azolines and azolidines) with fewer. |
| External Descriptors | Not available |
| Molecular Weight | 222.030 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 221.965 Da |
| Monoisotopic Mass | 221.965 Da |
| Topological Polar Surface Area | 17.800 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 86.500 |
| 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 |
