N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide

C23H20F3N9O2S — CID 19976008

About N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide

N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 19976008) has the molecular formula C23H20F3N9O2S and a molecular weight of 543.54 g/mol. Its IUPAC name is N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 19976008
• Molecular Formula: C23H20F3N9O2S
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCc1cc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n2nc(NS(=O)(=O)C(F)(F)F)cc2n1
• InChI: InChI=1S/C23H20F3N9O2S/c1-2-16-11-20(35-21(28-16)12-19(31-35)32-38(36,37)23(24,25)26)27-13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)22-29-33-34-30-22/h3-12,27H,2,13H2,1H3,(H,31,32)(H,29,30,33,34)
• InChIKey: KPDAQHHIHKQHAU-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 142.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide (CID 19976008) is N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide is CCc1cc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n2nc(NS(=O)(=O)C(F)(F)F)cc2n1.

What is the InChIKey of N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is KPDAQHHIHKQHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N9O2S/c1-2-16-11-20(35-21(28-16)12-19(31-35)32-38(36,37)23(24,25)26)27-13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)22-29-33-34-30-22/h3-12,27H,2,13H2,1H3,(H,31,32)(H,29,30,33,34).

What are the key properties of N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide?

N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 543.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 19976008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).