About 2-hydroxy-1H-pyrazol-5-one
2-hydroxy-1H-pyrazol-5-one (PubChem CID 18614753) has the molecular formula C3H4N2O2
and a molecular weight of 100.08 g/mol. Its IUPAC name is 2-hydroxy-1H-pyrazol-5-one.
Molecular Properties
| Compound Name | 2-hydroxy-1H-pyrazol-5-one |
|---|
| PubChem CID | 18614753 |
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| Molecular Formula | C3H4N2O2 |
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| Molecular Weight | 100.08 g/mol |
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| Exact Mass | 100.03 |
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| IUPAC Name | 2-hydroxy-1H-pyrazol-5-one |
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| SMILES | O=c1ccn(O)[nH]1 |
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| InChI | InChI=1S/C3H4N2O2/c6-3-1-2-5(7)4-3/h1-2,7H,(H,4,6) |
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| InChIKey | XWCSMUMYPRCOTI-UHFFFAOYSA-N |
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| XLogP | -0.59 |
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| TPSA | 58.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 100.08 |
| LogP ≤ 5 | -0.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-hydroxy-1H-pyrazol-5-one?
The IUPAC name of 2-hydroxy-1H-pyrazol-5-one (CID 18614753) is 2-hydroxy-1H-pyrazol-5-one.
What is the SMILES notation for 2-hydroxy-1H-pyrazol-5-one?
The canonical SMILES for 2-hydroxy-1H-pyrazol-5-one is O=c1ccn(O)[nH]1.
What is the InChIKey of 2-hydroxy-1H-pyrazol-5-one?
The InChIKey is XWCSMUMYPRCOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O2/c6-3-1-2-5(7)4-3/h1-2,7H,(H,4,6).
What are the key properties of 2-hydroxy-1H-pyrazol-5-one?
2-hydroxy-1H-pyrazol-5-one has a molecular weight of 100.08 g/mol, XLogP of -0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1H-pyrazol-5-one is sourced from PubChem (CID 18614753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).