Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:18:41 UTC |
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Update Date | 2021-09-26 23:01:42 UTC |
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HMDB ID | HMDB0250308 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile |
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Description | 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review very few articles have been published on 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,5-dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(O)(N1CCN=CC1)N1CC=C(N2N=CC(C#N)=C12)C1=CC(=CC=C1)C(F)(F)F InChI=1S/C20H19F3N6O/c1-19(30,27-9-6-25-7-10-27)28-8-5-17(29-18(28)15(12-24)13-26-29)14-3-2-4-16(11-14)20(21,22)23/h2-6,11,13,30H,7-10H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H19F3N6O |
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Average Molecular Weight | 416.408 |
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Monoisotopic Molecular Weight | 416.157243745 |
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IUPAC Name | 4-[1-hydroxy-1-(1,2,3,6-tetrahydropyrazin-1-yl)ethyl]-7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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Traditional Name | 4-[1-(3,6-dihydro-2H-pyrazin-1-yl)-1-hydroxyethyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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CAS Registry Number | Not Available |
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SMILES | CC(O)(N1CCN=CC1)N1CC=C(N2N=CC(C#N)=C12)C1=CC(=CC=C1)C(F)(F)F |
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InChI Identifier | InChI=1S/C20H19F3N6O/c1-19(30,27-9-6-25-7-10-27)28-8-5-17(29-18(28)15(12-24)13-26-29)14-3-2-4-16(11-14)20(21,22)23/h2-6,11,13,30H,7-10H2,1H3 |
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InChI Key | GSQLHOYEWAKULC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Trifluoromethylbenzenes |
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Direct Parent | Trifluoromethylbenzenes |
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Alternative Parents | |
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Substituents | - Trifluoromethylbenzene
- Pyrazolopyrimidine
- Dialkylarylamine
- Pyrimidine
- Heteroaromatic compound
- Pyrazole
- Azole
- Orthocarboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Nitrile
- Carbonitrile
- Alkanolamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Imine
- Alkyl halide
- Alkyl fluoride
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile GC-MS (Non-derivatized) - 70eV, Positive | splash10-015l-7914000000-798a952946a812cf078f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 10V, Negative-QTOF | splash10-014r-0080900000-7944c4cf2f895fdda332 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 20V, Negative-QTOF | splash10-014r-1084900000-d299ee3af6f14a11fcf5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 40V, Negative-QTOF | splash10-000i-4192100000-2c5e1fd7a255eb7a5f97 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 10V, Positive-QTOF | splash10-014l-0060900000-be4255db37ae612175a6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 20V, Positive-QTOF | splash10-014i-0023900000-83230565025e55f9c2f5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 40V, Positive-QTOF | splash10-0k9x-9453000000-31ac6b561f3340df7801 | 2021-10-12 | Wishart Lab | View Spectrum |
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