About (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
(E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile (PubChem CID 171984066) has the molecular formula C24H20N6OS
and a molecular weight of 440.53 g/mol. Its IUPAC name is (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile.
Molecular Properties
| Compound Name | (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile |
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| PubChem CID | 171984066 |
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| Molecular Formula | C24H20N6OS |
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| Molecular Weight | 440.53 g/mol |
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| Exact Mass | 440.14 |
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| IUPAC Name | (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile |
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| SMILES | Cc1nc(/C(C#N)=C/c2ccccc2)sc1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O |
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| InChI | InChI=1S/C24H20N6OS/c1-16-22(32-23(26-16)19(15-25)14-18-10-6-4-7-11-18)28-27-21-17(2)29(3)30(24(21)31)20-12-8-5-9-13-20/h4-14H,1-3H3/b19-14+,28-27+ |
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| InChIKey | XQCYOEUSPJKWKA-VKHNMPLOSA-N |
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| XLogP | 5.73 |
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| TPSA | 88.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 440.53 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile (CID 171984066) is (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile is Cc1nc(/C(C#N)=C/c2ccccc2)sc1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?
The InChIKey is XQCYOEUSPJKWKA-VKHNMPLOSA-N. The full InChI is InChI=1S/C24H20N6OS/c1-16-22(32-23(26-16)19(15-25)14-18-10-6-4-7-11-18)28-27-21-17(2)29(3)30(24(21)31)20-12-8-5-9-13-20/h4-14H,1-3H3/b19-14+,28-27+.
What are the key properties of (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?
(E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile has a molecular weight of 440.53 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 171984066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).