About methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 11576619) has the molecular formula C23H23N5O7
and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
Molecular Properties
| Compound Name | methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate |
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| PubChem CID | 11576619 |
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| Molecular Formula | C23H23N5O7 |
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| Molecular Weight | 481.47 g/mol |
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| Exact Mass | 481.16 |
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| IUPAC Name | methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate |
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| SMILES | CO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1Oc1cccc([N+](=O)[O-])c1 |
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| InChI | InChI=1S/C23H23N5O7/c1-15-20(22(27(2)25-15)35-18-10-7-9-17(12-18)28(30)31)13-24-34-14-16-8-5-6-11-19(16)21(26-33-4)23(29)32-3/h5-13H,14H2,1-4H3/b24-13+,26-21+ |
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| InChIKey | NNVHRGFKYQYENM-QBIOSFKTSA-N |
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| XLogP | 3.50 |
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| TPSA | 139.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 481.47 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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 methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 11576619) is methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is NNVHRGFKYQYENM-QBIOSFKTSA-N. The full InChI is InChI=1S/C23H23N5O7/c1-15-20(22(27(2)25-15)35-18-10-7-9-17(12-18)28(30)31)13-24-34-14-16-8-5-6-11-19(16)21(26-33-4)23(29)32-3/h5-13H,14H2,1-4H3/b24-13+,26-21+.
What are the key properties of methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 481.47 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-[1,3-dimethyl-5-(3-nitrophenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 11576619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).