6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one

C20H16F5N5O5S — CID 162746297

About 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one

6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (PubChem CID 162746297) has the molecular formula C20H16F5N5O5S and a molecular weight of 533.44 g/mol. Its IUPAC name is 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.

Molecular Properties

• Compound Name: 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
• PubChem CID: 162746297
• Molecular Formula: C20H16F5N5O5S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 533.08
• IUPAC Name: 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
• SMILES: CCS(=O)(=O)c1c(N2Cc3cc4c(cc3C2=O)OC(F)(F)O4)nc(-c2cnn(CC(F)(F)F)c2)n1C
• InChI: InChI=1S/C20H16F5N5O5S/c1-3-36(32,33)18-16(27-15(28(18)2)11-6-26-29(7-11)9-19(21,22)23)30-8-10-4-13-14(5-12(10)17(30)31)35-20(24,25)34-13/h4-7H,3,8-9H2,1-2H3
• InChIKey: QLJCSJWIOYWEBP-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 108.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?

The IUPAC name of 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (CID 162746297) is 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.

What is the SMILES notation for 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?

The canonical SMILES for 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is CCS(=O)(=O)c1c(N2Cc3cc4c(cc3C2=O)OC(F)(F)O4)nc(-c2cnn(CC(F)(F)F)c2)n1C.

What is the InChIKey of 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?

The InChIKey is QLJCSJWIOYWEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N5O5S/c1-3-36(32,33)18-16(27-15(28(18)2)11-6-26-29(7-11)9-19(21,22)23)30-8-10-4-13-14(5-12(10)17(30)31)35-20(24,25)34-13/h4-7H,3,8-9H2,1-2H3.

What are the key properties of 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?

6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one has a molecular weight of 533.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-ethylsulfonyl-1-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is sourced from PubChem (CID 162746297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).