4-[[5-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C26H20F3N7O4S — CID 10076995

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
• PubChem CID: 10076995
• Molecular Formula: C26H20F3N7O4S
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.12
• IUPAC Name: 4-[[5-(4-methylsulfonylphenyl)-3-[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)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)cc1
• 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)
• InChIKey: VXGSKFJBVOVHRZ-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

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).