About 2,5-dimethyl-4-methylidenepyrazol-3-one
2,5-dimethyl-4-methylidenepyrazol-3-one (PubChem CID 20614787) has the molecular formula C6H8N2O
and a molecular weight of 124.14 g/mol. Its IUPAC name is 2,5-dimethyl-4-methylidenepyrazol-3-one.
Molecular Properties
| Compound Name | 2,5-dimethyl-4-methylidenepyrazol-3-one |
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| PubChem CID | 20614787 |
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| Molecular Formula | C6H8N2O |
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| Molecular Weight | 124.14 g/mol |
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| Exact Mass | 124.06 |
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| IUPAC Name | 2,5-dimethyl-4-methylidenepyrazol-3-one |
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| SMILES | C=C1C(=O)N(C)N=C1C |
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| InChI | InChI=1S/C6H8N2O/c1-4-5(2)7-8(3)6(4)9/h1H2,2-3H3 |
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| InChIKey | XBXFTTSMXNTXEA-UHFFFAOYSA-N |
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| XLogP | 0.39 |
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| TPSA | 32.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 124.14 |
| LogP ≤ 5 | 0.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,5-dimethyl-4-methylidenepyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-methylidenepyrazol-3-one (CID 20614787) is 2,5-dimethyl-4-methylidenepyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-methylidenepyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-methylidenepyrazol-3-one is C=C1C(=O)N(C)N=C1C.
What is the InChIKey of 2,5-dimethyl-4-methylidenepyrazol-3-one?
The InChIKey is XBXFTTSMXNTXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-4-5(2)7-8(3)6(4)9/h1H2,2-3H3.
What are the key properties of 2,5-dimethyl-4-methylidenepyrazol-3-one?
2,5-dimethyl-4-methylidenepyrazol-3-one has a molecular weight of 124.14 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-methylidenepyrazol-3-one is sourced from PubChem (CID 20614787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).