About (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide
(E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide (PubChem CID 66859680) has the molecular formula C21H22F3N5O3S
and a molecular weight of 481.50 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide |
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| PubChem CID | 66859680 |
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| Molecular Formula | C21H22F3N5O3S |
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| Molecular Weight | 481.50 g/mol |
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| Exact Mass | 481.14 |
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| IUPAC Name | (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide |
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| SMILES | Cc1nn(C)c(-n2ccc3ccc(C(F)(F)F)cc32)c1/C=C/C(=O)NS(=O)(=O)NCC1CC1 |
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| InChI | InChI=1S/C21H22F3N5O3S/c1-13-17(7-8-19(30)27-33(31,32)25-12-14-3-4-14)20(28(2)26-13)29-10-9-15-5-6-16(11-18(15)29)21(22,23)24/h5-11,14,25H,3-4,12H2,1-2H3,(H,27,30)/b8-7+ |
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| InChIKey | JBUXUSVHGKNUMZ-BQYQJAHWSA-N |
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| XLogP | 3.07 |
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| TPSA | 98.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.50 |
| LogP ≤ 5 | 3.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide (CID 66859680) is (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide is Cc1nn(C)c(-n2ccc3ccc(C(F)(F)F)cc32)c1/C=C/C(=O)NS(=O)(=O)NCC1CC1.
What is the InChIKey of (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is JBUXUSVHGKNUMZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-13-17(7-8-19(30)27-33(31,32)25-12-14-3-4-14)20(28(2)26-13)29-10-9-15-5-6-16(11-18(15)29)21(22,23)24/h5-11,14,25H,3-4,12H2,1-2H3,(H,27,30)/b8-7+.
What are the key properties of (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide?
(E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 481.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylmethylsulfamoyl)-3-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66859680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).