About 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10076995) has the molecular formula C26H20F3N7O4S
and a molecular weight of 583.55 g/mol. Its IUPAC name is 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
Molecular Properties
| Compound Name | 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide |
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| PubChem CID | 10076995 |
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| Molecular Formula | C26H20F3N7O4S |
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| Molecular Weight | 583.55 g/mol |
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| Exact Mass | 583.12 |
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| IUPAC Name | 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide |
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| SMILES | CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)cc1 |
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| InChI | InChI=1S/C26H20F3N7O4S/c1-41(38,39)21-12-8-18(9-13-21)23-14-22(17-6-10-20(11-7-17)40-26(27,28)29)33-36(23)15-16-2-4-19(5-3-16)24(37)30-25-31-34-35-32-25/h2-14H,15H2,1H3,(H2,30,31,32,34,35,37) |
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| InChIKey | VXGSKFJBVOVHRZ-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 144.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 583.55 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10076995) is 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)cc1.
What is the InChIKey of 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VXGSKFJBVOVHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O4S/c1-41(38,39)21-12-8-18(9-13-21)23-14-22(17-6-10-20(11-7-17)40-26(27,28)29)33-36(23)15-16-2-4-19(5-3-16)24(37)30-25-31-34-35-32-25/h2-14H,15H2,1H3,(H2,30,31,32,34,35,37).
What are the key properties of 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 583.55 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10076995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).