About (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
(Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 2013743) has the molecular formula C26H23N5O4S
and a molecular weight of 501.57 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide.
Molecular Properties
| Compound Name | (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide |
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| PubChem CID | 2013743 |
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| Molecular Formula | C26H23N5O4S |
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| Molecular Weight | 501.57 g/mol |
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| Exact Mass | 501.15 |
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| IUPAC Name | (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide |
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| SMILES | CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCc2ccco2)c1 |
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| InChI | InChI=1S/C26H23N5O4S/c1-30(2)36(33,34)24-12-6-8-19(15-24)25-21(18-31(29-25)22-9-4-3-5-10-22)14-20(16-27)26(32)28-17-23-11-7-13-35-23/h3-15,18H,17H2,1-2H3,(H,28,32)/b20-14- |
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| InChIKey | PGRYVKCVCUIGQC-ZHZULCJRSA-N |
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| XLogP | 3.61 |
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| TPSA | 121.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.57 |
| LogP ≤ 5 | 3.61 |
| 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 (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide (CID 2013743) is (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide is CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCc2ccco2)c1.
What is the InChIKey of (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is PGRYVKCVCUIGQC-ZHZULCJRSA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-30(2)36(33,34)24-12-6-8-19(15-24)25-21(18-31(29-25)22-9-4-3-5-10-22)14-20(16-27)26(32)28-17-23-11-7-13-35-23/h3-15,18H,17H2,1-2H3,(H,28,32)/b20-14-.
What are the key properties of (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 501.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2013743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).