About 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol (PubChem CID 136505159) has the molecular formula C27H23N3O6
and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol.
Molecular Properties
| Compound Name | 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol |
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| PubChem CID | 136505159 |
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| Molecular Formula | C27H23N3O6 |
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| Molecular Weight | 485.50 g/mol |
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| Exact Mass | 485.16 |
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| IUPAC Name | 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol |
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| SMILES | COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)ccc1O |
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| InChI | InChI=1S/C27H23N3O6/c1-35-26-15-18(5-13-24(26)31)3-7-20-17-23(8-4-19-6-14-25(32)27(16-19)36-2)29(28-20)21-9-11-22(12-10-21)30(33)34/h3-17,31-32H,1-2H3/b7-3+,8-4+ |
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| InChIKey | WJZQXHVGEHXCJZ-FCXRPNKRSA-N |
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| XLogP | 5.55 |
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| TPSA | 119.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.50 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol (CID 136505159) is 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol is COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)ccc1O.
What is the InChIKey of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol?
The InChIKey is WJZQXHVGEHXCJZ-FCXRPNKRSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-35-26-15-18(5-13-24(26)31)3-7-20-17-23(8-4-19-6-14-25(32)27(16-19)36-2)29(28-20)21-9-11-22(12-10-21)30(33)34/h3-17,31-32H,1-2H3/b7-3+,8-4+.
What are the key properties of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol?
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol has a molecular weight of 485.50 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 136505159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).