About (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide
(E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide (PubChem CID 25152668) has the molecular formula C21H15Cl2FN4O4S
and a molecular weight of 509.35 g/mol. Its IUPAC name is (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide |
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| PubChem CID | 25152668 |
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| Molecular Formula | C21H15Cl2FN4O4S |
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| Molecular Weight | 509.35 g/mol |
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| Exact Mass | 508.02 |
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| IUPAC Name | (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide |
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| SMILES | COc1ccc(-n2cc(/C=C(\C#N)C(=O)NS(C)(=O)=O)c(-c3ccc(Cl)c(F)c3)n2)cc1Cl |
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| InChI | InChI=1S/C21H15Cl2FN4O4S/c1-32-19-6-4-15(9-17(19)23)28-11-14(7-13(10-25)21(29)27-33(2,30)31)20(26-28)12-3-5-16(22)18(24)8-12/h3-9,11H,1-2H3,(H,27,29)/b13-7+ |
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| InChIKey | HTSGCPIWWMZZHU-NTUHNPAUSA-N |
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| XLogP | 3.98 |
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| TPSA | 114.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 509.35 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide (CID 25152668) is (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide is COc1ccc(-n2cc(/C=C(\C#N)C(=O)NS(C)(=O)=O)c(-c3ccc(Cl)c(F)c3)n2)cc1Cl.
What is the InChIKey of (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide?
The InChIKey is HTSGCPIWWMZZHU-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H15Cl2FN4O4S/c1-32-19-6-4-15(9-17(19)23)28-11-14(7-13(10-25)21(29)27-33(2,30)31)20(26-28)12-3-5-16(22)18(24)8-12/h3-9,11H,1-2H3,(H,27,29)/b13-7+.
What are the key properties of (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide?
(E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide has a molecular weight of 509.35 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-methylsulfonylprop-2-enamide is sourced from PubChem (CID 25152668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).