4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one

C22H15ClF3N7O3S — CID 156834173

About 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one

4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 156834173) has the molecular formula C22H15ClF3N7O3S and a molecular weight of 549.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one
• PubChem CID: 156834173
• Molecular Formula: C22H15ClF3N7O3S
• Molecular Weight: 549.92 g/mol
• Exact Mass: 549.06
• IUPAC Name: 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one
• SMILES: CCS(=O)(=O)c1cc(-c2ccn3nc(C(F)(F)F)cc3n2)cnc1-n1ncn(-c2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C22H15ClF3N7O3S/c1-2-37(35,36)17-9-13(16-7-8-32-19(29-16)10-18(30-32)22(24,25)26)11-27-20(17)33-21(34)31(12-28-33)15-5-3-14(23)4-6-15/h3-12H,2H2,1H3
• InChIKey: XDCWPRKZQMZYEM-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 117.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.92
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one (CID 156834173) is 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one is CCS(=O)(=O)c1cc(-c2ccn3nc(C(F)(F)F)cc3n2)cnc1-n1ncn(-c2ccc(Cl)cc2)c1=O.

What is the InChIKey of 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

The InChIKey is XDCWPRKZQMZYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N7O3S/c1-2-37(35,36)17-9-13(16-7-8-32-19(29-16)10-18(30-32)22(24,25)26)11-27-20(17)33-21(34)31(12-28-33)15-5-3-14(23)4-6-15/h3-12H,2H2,1H3.

What are the key properties of 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 549.92 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 156834173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).