About N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine
N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine (PubChem CID 89070696) has the molecular formula C23H22F2N4O3
and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine.
Molecular Properties
| Compound Name | N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine |
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| PubChem CID | 89070696 |
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| Molecular Formula | C23H22F2N4O3 |
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| Molecular Weight | 440.45 g/mol |
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| Exact Mass | 440.17 |
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| IUPAC Name | N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine |
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| SMILES | C=C(/N=C(\C)c1cc(C)n(Cc2ccc([N+](=O)[O-])cc2)n1)c1ccc(OC(C)(F)F)cc1 |
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| InChI | InChI=1S/C23H22F2N4O3/c1-15-13-22(27-28(15)14-18-5-9-20(10-6-18)29(30)31)17(3)26-16(2)19-7-11-21(12-8-19)32-23(4,24)25/h5-13H,2,14H2,1,3-4H3/b26-17+ |
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| InChIKey | COSHFHLBESENIL-YZSQISJMSA-N |
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| XLogP | 5.62 |
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| TPSA | 82.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 440.45 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine?
The IUPAC name of N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine (CID 89070696) is N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine.
What is the SMILES notation for N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine?
The canonical SMILES for N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine is C=C(/N=C(\C)c1cc(C)n(Cc2ccc([N+](=O)[O-])cc2)n1)c1ccc(OC(C)(F)F)cc1.
What is the InChIKey of N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine?
The InChIKey is COSHFHLBESENIL-YZSQISJMSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-15-13-22(27-28(15)14-18-5-9-20(10-6-18)29(30)31)17(3)26-16(2)19-7-11-21(12-8-19)32-23(4,24)25/h5-13H,2,14H2,1,3-4H3/b26-17+.
What are the key properties of N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine?
N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine has a molecular weight of 440.45 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(4-nitrophenyl)methyl]pyrazol-3-yl]ethanimine is sourced from PubChem (CID 89070696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).