About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide (PubChem CID 9206281) has the molecular formula C21H23ClN4OS
and a molecular weight of 414.96 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide |
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| PubChem CID | 9206281 |
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| Molecular Formula | C21H23ClN4OS |
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| Molecular Weight | 414.96 g/mol |
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| Exact Mass | 414.13 |
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| IUPAC Name | (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide |
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| SMILES | CCCCn1nc(C)c(/C=C/C(=O)N(c2ccccc2)c2nc(C)cs2)c1Cl |
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| InChI | InChI=1S/C21H23ClN4OS/c1-4-5-13-25-20(22)18(16(3)24-25)11-12-19(27)26(17-9-7-6-8-10-17)21-23-15(2)14-28-21/h6-12,14H,4-5,13H2,1-3H3/b12-11+ |
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| InChIKey | WDQVVQALLPBWHT-VAWYXSNFSA-N |
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| XLogP | 5.79 |
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| TPSA | 51.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 414.96 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide (CID 9206281) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)N(c2ccccc2)c2nc(C)cs2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide?
The InChIKey is WDQVVQALLPBWHT-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-4-5-13-25-20(22)18(16(3)24-25)11-12-19(27)26(17-9-7-6-8-10-17)21-23-15(2)14-28-21/h6-12,14H,4-5,13H2,1-3H3/b12-11+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide has a molecular weight of 414.96 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 9206281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).