About 4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10438267) has the molecular formula C26H20F3N7O4S
and a molecular weight of 583.55 g/mol. Its IUPAC name is 4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
Molecular Properties
| Compound Name | 4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide |
|---|
| PubChem CID | 10438267 |
|---|
| Molecular Formula | C26H20F3N7O4S |
|---|
| Molecular Weight | 583.55 g/mol |
|---|
| Exact Mass | 583.12 |
|---|
| IUPAC Name | 4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide |
|---|
| SMILES | CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)n(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)n2)cc1 |
|---|
| InChI | InChI=1S/C26H20F3N7O4S/c1-41(38,39)21-12-8-17(9-13-21)22-14-23(18-6-10-20(11-7-18)40-26(27,28)29)36(33-22)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) |
|---|
| InChIKey | SSWZVBDKPXOVLR-UHFFFAOYSA-N |
|---|
| XLogP | 4.33 |
|---|
| TPSA | 144.75 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 583.55 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10438267) is 4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[3-(4-methylsulfonylphenyl)-5-[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)n(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)n2)cc1.
What is the InChIKey of 4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is SSWZVBDKPXOVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O4S/c1-41(38,39)21-12-8-17(9-13-21)22-14-23(18-6-10-20(11-7-18)40-26(27,28)29)36(33-22)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-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[3-(4-methylsulfonylphenyl)-5-[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-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10438267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).