| Canonical Smiles | CCN1C(=C(C=N1)[N+](=O)[O-])Cl |
|---|---|
| IUPAC Name | 5-chloro-1-ethyl-4-nitropyrazole |
| InChIKey | AGWUMLSWBDBGLI-UHFFFAOYSA-N |
| INCHI | 1S/C5H6ClN3O2/c1-2-8-5(6)4(3-7-8)9(10)11/h3H,2H2,1H3 |
| Isomeric SMILES | CCN1C(=C(C=N1)[N+](=O)[O-])Cl |
| PubChem CID | 58465047 |
| Molecular Weight | 175.58 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic 1,3-dipolar compounds |
| Class | Allyl-type 1,3-dipolar organic compounds |
| Subclass | Organic nitro compounds |
| Intermediate Tree Nodes | C-nitro compounds |
| Direct Parent | Nitroaromatic compounds |
| Alternative Parents | Aryl chlorides Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Aryl chloride - Aryl halide - Azole - Pyrazole - Heteroaromatic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Organic cation - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. |
| External Descriptors | Not available |
| Molecular Weight | 175.570 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 175.015 Da |
| Monoisotopic Mass | 175.015 Da |
| Topological Polar Surface Area | 63.600 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 160.000 |
| 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 |
