About 2-aminopyrazol-2-ium-3-one
2-aminopyrazol-2-ium-3-one (PubChem CID 70582777) has the molecular formula C3H4N3O+
and a molecular weight of 98.08 g/mol. Its IUPAC name is 2-aminopyrazol-2-ium-3-one.
Molecular Properties
| Compound Name | 2-aminopyrazol-2-ium-3-one |
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| PubChem CID | 70582777 |
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| Molecular Formula | C3H4N3O+ |
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| Molecular Weight | 98.08 g/mol |
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| Exact Mass | 98.03 |
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| IUPAC Name | 2-aminopyrazol-2-ium-3-one |
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| SMILES | N[N+]1=NC=CC1=O |
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| InChI | InChI=1S/C3H3N3O/c4-6-3(7)1-2-5-6/h1-2H,(H-,4,5,7)/p+1 |
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| InChIKey | WGBFNOBHZANDMC-UHFFFAOYSA-O |
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| XLogP | -0.62 |
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| TPSA | 58.46 Ų |
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| H-Bond Donors | 1 |
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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 | 98.08 |
| LogP ≤ 5 | -0.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-aminopyrazol-2-ium-3-one?
The IUPAC name of 2-aminopyrazol-2-ium-3-one (CID 70582777) is 2-aminopyrazol-2-ium-3-one.
What is the SMILES notation for 2-aminopyrazol-2-ium-3-one?
The canonical SMILES for 2-aminopyrazol-2-ium-3-one is N[N+]1=NC=CC1=O.
What is the InChIKey of 2-aminopyrazol-2-ium-3-one?
The InChIKey is WGBFNOBHZANDMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H3N3O/c4-6-3(7)1-2-5-6/h1-2H,(H-,4,5,7)/p+1.
What are the key properties of 2-aminopyrazol-2-ium-3-one?
2-aminopyrazol-2-ium-3-one has a molecular weight of 98.08 g/mol, XLogP of -0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyrazol-2-ium-3-one is sourced from PubChem (CID 70582777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).