3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide

C22H13F5N6O3S — CID 154162929

About 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide

3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 154162929) has the molecular formula C22H13F5N6O3S and a molecular weight of 536.44 g/mol. Its IUPAC name is 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
• PubChem CID: 154162929
• Molecular Formula: C22H13F5N6O3S
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.07
• IUPAC Name: 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1cccc(-c2noc(-c3cc4nc(-c5ccc(C(F)(F)F)cc5)cc(C(F)F)n4n3)n2)c1
• InChI: InChI=1S/C22H13F5N6O3S/c23-19(24)17-9-15(11-4-6-13(7-5-11)22(25,26)27)29-18-10-16(31-33(17)18)21-30-20(32-36-21)12-2-1-3-14(8-12)37(28,34)35/h1-10,19H,(H2,28,34,35)
• InChIKey: HAXLTVJFYSPESA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 129.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?

The IUPAC name of 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 154162929) is 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

What is the SMILES notation for 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?

The canonical SMILES for 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2noc(-c3cc4nc(-c5ccc(C(F)(F)F)cc5)cc(C(F)F)n4n3)n2)c1.

What is the InChIKey of 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?

The InChIKey is HAXLTVJFYSPESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N6O3S/c23-19(24)17-9-15(11-4-6-13(7-5-11)22(25,26)27)29-18-10-16(31-33(17)18)21-30-20(32-36-21)12-2-1-3-14(8-12)37(28,34)35/h1-10,19H,(H2,28,34,35).

What are the key properties of 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?

3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide has a molecular weight of 536.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 154162929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).