About N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine
N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine (PubChem CID 2351422) has the molecular formula C25H19F2N3O3
and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine.
Molecular Properties
| Compound Name | N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine |
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| PubChem CID | 2351422 |
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| Molecular Formula | C25H19F2N3O3 |
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| Molecular Weight | 447.44 g/mol |
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| Exact Mass | 447.14 |
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| IUPAC Name | N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine |
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| SMILES | FC(F)Oc1ccccc1/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 |
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| InChI | InChI=1S/C25H19F2N3O3/c26-25(27)33-21-9-5-4-8-20(21)28-15-18-16-30(19-6-2-1-3-7-19)29-24(18)17-10-11-22-23(14-17)32-13-12-31-22/h1-11,14-16,25H,12-13H2/b28-15+ |
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| InChIKey | SLRQZIGEKBMWAX-RWPZCVJISA-N |
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| XLogP | 5.66 |
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| TPSA | 57.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 447.44 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine (CID 2351422) is N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine is FC(F)Oc1ccccc1/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine?
The InChIKey is SLRQZIGEKBMWAX-RWPZCVJISA-N. The full InChI is InChI=1S/C25H19F2N3O3/c26-25(27)33-21-9-5-4-8-20(21)28-15-18-16-30(19-6-2-1-3-7-19)29-24(18)17-10-11-22-23(14-17)32-13-12-31-22/h1-11,14-16,25H,12-13H2/b28-15+.
What are the key properties of N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine?
N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine has a molecular weight of 447.44 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanimine is sourced from PubChem (CID 2351422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).