About (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one
(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one (PubChem CID 59974096) has the molecular formula C24H26N4O4
and a molecular weight of 434.50 g/mol. Its IUPAC name is (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one.
Molecular Properties
| Compound Name | (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one |
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| PubChem CID | 59974096 |
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| Molecular Formula | C24H26N4O4 |
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| Molecular Weight | 434.50 g/mol |
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| Exact Mass | 434.20 |
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| IUPAC Name | (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one |
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| SMILES | CC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/C=C/C1C(C)NN(c2ccccc2)C1O |
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| InChI | InChI=1S/C24H26N4O4/c1-15-20(22(29)27(25-15)18-7-4-3-5-8-18)9-6-10-21-16(2)26-28(23(21)30)19-13-11-17(12-14-19)24(31)32/h3-15,20,22,24-25,29,31-32H,1-2H3/b9-6+,21-10+ |
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| InChIKey | IVFOQJIFPIBIHH-DVMKSOMISA-N |
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| XLogP | 2.22 |
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| TPSA | 108.63 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 434.50 |
| LogP ≤ 5 | 2.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one (CID 59974096) is (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/C=C/C1C(C)NN(c2ccccc2)C1O.
What is the InChIKey of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
The InChIKey is IVFOQJIFPIBIHH-DVMKSOMISA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15-20(22(29)27(25-15)18-7-4-3-5-8-18)9-6-10-21-16(2)26-28(23(21)30)19-13-11-17(12-14-19)24(31)32/h3-15,20,22,24-25,29,31-32H,1-2H3/b9-6+,21-10+.
What are the key properties of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one has a molecular weight of 434.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 59974096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).