Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 18:58:17 UTC |
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Update Date | 2023-02-21 17:30:14 UTC |
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HMDB ID | HMDB0060768 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Hydroxymethylpyrazole |
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Description | 4-Hydroxymethylpyrazole 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. 4-Hydroxymethylpyrazole is a metabolite of fomepizole. 4-Hydroxymethylpyrazole is a moderately basic compound (based on its pKa). It may be used alone or in combination with hemodialysis. Fomepizole or 4-methylpyrazole is indicated for use as an antidote in confirmed or suspected methanol or ethylene glycol poisoning. Apart from medical uses, the role of 4-methylpyrazole in coordination chemistry has been studied. |
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Structure | InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6) |
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Synonyms | Not Available |
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Chemical Formula | C4H6N2O |
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Average Molecular Weight | 98.1032 |
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Monoisotopic Molecular Weight | 98.048012824 |
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IUPAC Name | 1H-pyrazol-4-ylmethanol |
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Traditional Name | 1H-pyrazol-4-ylmethanol |
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CAS Registry Number | 25222-43-9 |
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SMILES | OCC1=CNN=C1 |
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InChI Identifier | InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6) |
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InChI Key | JRMKJOOJKCAEJK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | 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. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Pyrazoles |
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Direct Parent | Pyrazoles |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Pyrazole
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Hydroxymethylpyrazole,1TMS,isomer #1 | C[Si](C)(C)OCC1=C[NH]N=C1 | 1236.1 | Semi standard non polar | 33892256 | 4-Hydroxymethylpyrazole,1TMS,isomer #2 | C[Si](C)(C)N1C=C(CO)C=N1 | 1280.2 | Semi standard non polar | 33892256 | 4-Hydroxymethylpyrazole,2TMS,isomer #1 | C[Si](C)(C)OCC1=CN([Si](C)(C)C)N=C1 | 1342.6 | Semi standard non polar | 33892256 | 4-Hydroxymethylpyrazole,2TMS,isomer #1 | C[Si](C)(C)OCC1=CN([Si](C)(C)C)N=C1 | 1385.8 | Standard non polar | 33892256 | 4-Hydroxymethylpyrazole,2TMS,isomer #1 | C[Si](C)(C)OCC1=CN([Si](C)(C)C)N=C1 | 1506.0 | Standard polar | 33892256 | 4-Hydroxymethylpyrazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=C[NH]N=C1 | 1466.8 | Semi standard non polar | 33892256 | 4-Hydroxymethylpyrazole,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(CO)C=N1 | 1531.5 | Semi standard non polar | 33892256 | 4-Hydroxymethylpyrazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CN([Si](C)(C)C(C)(C)C)N=C1 | 1781.5 | Semi standard non polar | 33892256 | 4-Hydroxymethylpyrazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CN([Si](C)(C)C(C)(C)C)N=C1 | 1789.8 | Standard non polar | 33892256 | 4-Hydroxymethylpyrazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CN([Si](C)(C)C(C)(C)C)N=C1 | 1738.8 | Standard polar | 33892256 |
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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-Hydroxymethylpyrazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-00l2-9000000000-c3b988b9cdf227e3f665 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxymethylpyrazole GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9200000000-6a36edf3b98e6a14a5ce | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxymethylpyrazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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-Hydroxymethylpyrazole 10V, Positive-QTOF | splash10-000t-9000000000-4b7a3f4d4f8b5dbb22e6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 20V, Positive-QTOF | splash10-0uk9-9000000000-927fc81473afe65ac424 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 40V, Positive-QTOF | splash10-0udi-9000000000-2139e3cffd065828b0ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 10V, Negative-QTOF | splash10-0002-9000000000-e6c78faea3f299462e0b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 20V, Negative-QTOF | splash10-014i-9000000000-a0dc8b19c0c3c8865862 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 40V, Negative-QTOF | splash10-014i-9000000000-d64ffa7e4a924c706d9a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 10V, Positive-QTOF | splash10-000t-9000000000-36dcbe28bdd292300c7e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 20V, Positive-QTOF | splash10-0kai-9000000000-f41ee5d18a15d7107b79 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 40V, Positive-QTOF | splash10-0f79-9000000000-52130d578a787546730a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 10V, Negative-QTOF | splash10-00kb-9000000000-6397fe1e276cc2a2d9c1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 20V, Negative-QTOF | splash10-0ldi-9000000000-dfee7043713db17323c0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 40V, Negative-QTOF | splash10-0gbc-9000000000-f25c153445dffb0b14ab | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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