About potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate
potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate (PubChem CID 59954006) has the molecular formula C21H22KN3O6S
and a molecular weight of 483.59 g/mol. Its IUPAC name is potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate.
Molecular Properties
| Compound Name | potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate |
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| PubChem CID | 59954006 |
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| Molecular Formula | C21H22KN3O6S |
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| Molecular Weight | 483.59 g/mol |
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| Exact Mass | 483.09 |
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| IUPAC Name | potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate |
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| SMILES | CCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2COO)cc1.[K+] |
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| InChI | InChI=1S/C21H23N3O6S.K/c1-3-23(4-2)16-7-5-15(6-8-16)13-19-20(14-30-26)22-24(21(19)25)17-9-11-18(12-10-17)31(27,28)29;/h5-13,26H,3-4,14H2,1-2H3,(H,27,28,29);/q;+1/p-1 |
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| InChIKey | OZCYRMFVHSFDEW-UHFFFAOYSA-M |
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| XLogP | -0.28 |
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| TPSA | 122.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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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 | 483.59 |
| LogP ≤ 5 | -0.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate?
The IUPAC name of potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate (CID 59954006) is potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate?
The canonical SMILES for potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate is CCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2COO)cc1.[K+].
What is the InChIKey of potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate?
The InChIKey is OZCYRMFVHSFDEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N3O6S.K/c1-3-23(4-2)16-7-5-15(6-8-16)13-19-20(14-30-26)22-24(21(19)25)17-9-11-18(12-10-17)31(27,28)29;/h5-13,26H,3-4,14H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate?
potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate has a molecular weight of 483.59 g/mol, XLogP of -0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 59954006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).