| Canonical Smiles | CC1=NN(C(=C1)CBr)C |
|---|---|
| IUPAC Name | 5-(bromomethyl)-1,3-dimethylpyrazole |
| InChIKey | RTMUJHJFHWWSOE-UHFFFAOYSA-N |
| INCHI | 1S/C6H9BrN2/c1-5-3-6(4-7)9(2)8-5/h3H,4H2,1-2H3 |
| Isomeric SMILES | CC1=NN(C(=C1)CBr)C |
| PubChem CID | 53416573 |
| Molecular Weight | 189.05 |
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 | Pyrazoles |
| Alternative Parents | Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Pyrazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 189.050 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 187.995 Da |
| Monoisotopic Mass | 187.995 Da |
| Topological Polar Surface Area | 17.800 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 97.100 |
| 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 |
