About (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine
(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine (PubChem CID 25148449) has the molecular formula C24H21ClN4O2S
and a molecular weight of 464.98 g/mol. Its IUPAC name is (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine.
Molecular Properties
| Compound Name | (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine |
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| PubChem CID | 25148449 |
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| Molecular Formula | C24H21ClN4O2S |
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| Molecular Weight | 464.98 g/mol |
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| Exact Mass | 464.11 |
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| IUPAC Name | (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine |
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| SMILES | COc1ccc(Sc2c(/C=N/OCc3ccc(Cl)nc3)c(C)nn2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C24H21ClN4O2S/c1-17-22(15-27-31-16-18-8-13-23(25)26-14-18)24(29(28-17)19-6-4-3-5-7-19)32-21-11-9-20(30-2)10-12-21/h3-15H,16H2,1-2H3/b27-15+ |
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| InChIKey | UOYZIWPXFMDPBL-JFLMPSFJSA-N |
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| XLogP | 5.94 |
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| TPSA | 61.53 Ų |
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| H-Bond Donors | |
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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 | 464.98 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
The IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine (CID 25148449) is (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
The canonical SMILES for (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine is COc1ccc(Sc2c(/C=N/OCc3ccc(Cl)nc3)c(C)nn2-c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
The InChIKey is UOYZIWPXFMDPBL-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-17-22(15-27-31-16-18-8-13-23(25)26-14-18)24(29(28-17)19-6-4-3-5-7-19)32-21-11-9-20(30-2)10-12-21/h3-15H,16H2,1-2H3/b27-15+.
What are the key properties of (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine has a molecular weight of 464.98 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine is sourced from PubChem (CID 25148449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).