| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:19:59 UTC |
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| Updated at | 2021-01-04 20:37:43 UTC |
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| CannabisDB ID | CDB005432 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | n-Butylpyrazole |
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| Description | 1-butyl-1H-pyrazole also known as N-butylpyrazole, an alkylpyrazole, is a butylated derivative of pyrazole and belongs to the class of organic compounds known as pyrazoles. Pyrazoles 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. 1-butyl-1H-pyrazole is a moderately basic compound. N-butylpyrazole is a heterocyclic aromatic compound found in cannabis smoke. N-butylpyrazole is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C7H12N2 |
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| Average Molecular Weight | 124.19 |
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| Monoisotopic Molecular Weight | 124.1 |
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| IUPAC Name | 1-butyl-1H-pyrazole |
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| Traditional Name | 1-butylpyrazole |
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| CAS Registry Number | 52096-24-9 |
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| SMILES | CCCCN1C=CC=N1 |
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| InChI Identifier | InChI=1S/C7H12N2/c1-2-3-6-9-7-4-5-8-9/h4-5,7H,2-3,6H2,1H3 |
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| InChI Key | FMPJPCHSXGNEMD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 126070 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 142906 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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