About 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate
1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate (PubChem CID 89219133) has the molecular formula C22H22Cl2FN5O2
and a molecular weight of 478.36 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate.
Molecular Properties
| Compound Name | 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate |
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| PubChem CID | 89219133 |
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| Molecular Formula | C22H22Cl2FN5O2 |
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| Molecular Weight | 478.36 g/mol |
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| Exact Mass | 477.11 |
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| IUPAC Name | 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate |
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| SMILES | C=C(O/C(Cc1ccc(Cl)c(Oc2cc(N)cc(Cl)c2)c1F)=N\N)c1cc(CC)nn1C |
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| InChI | InChI=1S/C22H22Cl2FN5O2/c1-4-16-11-19(30(3)29-16)12(2)31-20(28-27)7-13-5-6-18(24)22(21(13)25)32-17-9-14(23)8-15(26)10-17/h5-6,8-11H,2,4,7,26-27H2,1,3H3/b28-20- |
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| InChIKey | AWFKKSMWQDVDAU-RRAHZORUSA-N |
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| XLogP | 5.31 |
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| TPSA | 100.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 478.36 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate (CID 89219133) is 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate is C=C(O/C(Cc1ccc(Cl)c(Oc2cc(N)cc(Cl)c2)c1F)=N\N)c1cc(CC)nn1C.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate?
The InChIKey is AWFKKSMWQDVDAU-RRAHZORUSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O2/c1-4-16-11-19(30(3)29-16)12(2)31-20(28-27)7-13-5-6-18(24)22(21(13)25)32-17-9-14(23)8-15(26)10-17/h5-6,8-11H,2,4,7,26-27H2,1,3H3/b28-20-.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate?
1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate has a molecular weight of 478.36 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-5-yl)ethenyl (1Z)-2-[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]ethanehydrazonate is sourced from PubChem (CID 89219133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).