About (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one
(5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one (PubChem CID 155809997) has the molecular formula C29H24N4O5
and a molecular weight of 508.53 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one |
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| PubChem CID | 155809997 |
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| Molecular Formula | C29H24N4O5 |
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| Molecular Weight | 508.53 g/mol |
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| Exact Mass | 508.17 |
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| IUPAC Name | (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one |
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| SMILES | COc1cc(C(=O)N2N=C(C)CC2=O)c(N2C(=O)/C(=C/c3ccccc3)N=C2c2ccccc2)cc1OC |
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| InChI | InChI=1S/C29H24N4O5/c1-18-14-26(34)33(31-18)28(35)21-16-24(37-2)25(38-3)17-23(21)32-27(20-12-8-5-9-13-20)30-22(29(32)36)15-19-10-6-4-7-11-19/h4-13,15-17H,14H2,1-3H3/b22-15- |
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| InChIKey | GZCRMRYVFWGHJK-JCMHNJIXSA-N |
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| XLogP | 4.29 |
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| TPSA | 100.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.53 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one (CID 155809997) is (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one is COc1cc(C(=O)N2N=C(C)CC2=O)c(N2C(=O)/C(=C/c3ccccc3)N=C2c2ccccc2)cc1OC.
What is the InChIKey of (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one?
The InChIKey is GZCRMRYVFWGHJK-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H24N4O5/c1-18-14-26(34)33(31-18)28(35)21-16-24(37-2)25(38-3)17-23(21)32-27(20-12-8-5-9-13-20)30-22(29(32)36)15-19-10-6-4-7-11-19/h4-13,15-17H,14H2,1-3H3/b22-15-.
What are the key properties of (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one?
(5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one has a molecular weight of 508.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one is sourced from PubChem (CID 155809997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).