About (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine
(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine (PubChem CID 25148707) has the molecular formula C23H18ClFN4OS
and a molecular weight of 452.94 g/mol. Its IUPAC name is (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine.
Molecular Properties
| Compound Name | (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine |
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| PubChem CID | 25148707 |
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| Molecular Formula | C23H18ClFN4OS |
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| Molecular Weight | 452.94 g/mol |
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| Exact Mass | 452.09 |
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| IUPAC Name | (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine |
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| SMILES | Cc1nn(-c2ccccc2)c(Sc2ccc(F)cc2)c1/C=N/OCc1ccc(Cl)nc1 |
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| InChI | InChI=1S/C23H18ClFN4OS/c1-16-21(14-27-30-15-17-7-12-22(24)26-13-17)23(31-20-10-8-18(25)9-11-20)29(28-16)19-5-3-2-4-6-19/h2-14H,15H2,1H3/b27-14+ |
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| InChIKey | BQJGZBZQHDAKJS-MZJWZYIUSA-N |
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| XLogP | 6.07 |
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| TPSA | 52.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 452.94 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
The IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine (CID 25148707) is (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
The canonical SMILES for (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine is Cc1nn(-c2ccccc2)c(Sc2ccc(F)cc2)c1/C=N/OCc1ccc(Cl)nc1.
What is the InChIKey of (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
The InChIKey is BQJGZBZQHDAKJS-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H18ClFN4OS/c1-16-21(14-27-30-15-17-7-12-22(24)26-13-17)23(31-20-10-8-18(25)9-11-20)29(28-16)19-5-3-2-4-6-19/h2-14H,15H2,1H3/b27-14+.
What are the key properties of (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine has a molecular weight of 452.94 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine is sourced from PubChem (CID 25148707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).