About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 135401470) has the molecular formula C18H16BrN5O7
and a molecular weight of 494.26 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide.
Molecular Properties
| Compound Name | 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide |
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| PubChem CID | 135401470 |
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| Molecular Formula | C18H16BrN5O7 |
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| Molecular Weight | 494.26 g/mol |
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| Exact Mass | 493.02 |
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| IUPAC Name | 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide |
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| SMILES | COc1cc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cc(OC)c1O |
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| InChI | InChI=1S/C18H16BrN5O7/c1-29-14-5-10(6-15(30-2)16(14)25)7-20-21-18(26)13-4-3-11(31-13)8-23-9-12(19)17(22-23)24(27)28/h3-7,9,25H,8H2,1-2H3,(H,21,26)/b20-7- |
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| InChIKey | ABPBPWXVNXPPBB-SCDVKCJHSA-N |
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| XLogP | 2.68 |
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| TPSA | 154.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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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 | 494.26 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide (CID 135401470) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide is COc1cc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cc(OC)c1O.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is ABPBPWXVNXPPBB-SCDVKCJHSA-N. The full InChI is InChI=1S/C18H16BrN5O7/c1-29-14-5-10(6-15(30-2)16(14)25)7-20-21-18(26)13-4-3-11(31-13)8-23-9-12(19)17(22-23)24(27)28/h3-7,9,25H,8H2,1-2H3,(H,21,26)/b20-7-.
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 494.26 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 135401470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).