About N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 92847398) has the molecular formula C21H19BrFN5O4
and a molecular weight of 504.32 g/mol. Its IUPAC name is N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
Molecular Properties
| Compound Name | N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide |
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| PubChem CID | 92847398 |
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| Molecular Formula | C21H19BrFN5O4 |
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| Molecular Weight | 504.32 g/mol |
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| Exact Mass | 503.06 |
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| IUPAC Name | N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide |
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| SMILES | COc1ccc(/C=N\NC(=O)Cc2ccc(F)cc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C |
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| InChI | InChI=1S/C21H19BrFN5O4/c1-13-20(22)21(28(30)31)26-27(13)12-16-9-15(5-8-18(16)32-2)11-24-25-19(29)10-14-3-6-17(23)7-4-14/h3-9,11H,10,12H2,1-2H3,(H,25,29)/b24-11- |
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| InChIKey | GQOALTTUWFXFAC-MYKKPKGFSA-N |
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| XLogP | 3.75 |
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| TPSA | 111.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.32 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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 N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 92847398) is N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is COc1ccc(/C=N\NC(=O)Cc2ccc(F)cc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is GQOALTTUWFXFAC-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H19BrFN5O4/c1-13-20(22)21(28(30)31)26-27(13)12-16-9-15(5-8-18(16)32-2)11-24-25-19(29)10-14-3-6-17(23)7-4-14/h3-9,11H,10,12H2,1-2H3,(H,25,29)/b24-11-.
What are the key properties of N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 504.32 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 92847398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).