5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one

C22H21F2N3O3S — CID 163814234

About 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one

5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one (PubChem CID 163814234) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one
• PubChem CID: 163814234
• Molecular Formula: C22H21F2N3O3S
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.13
• IUPAC Name: 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one
• SMILES: CCS(C)(O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncn23)c1
• InChI: InChI=1S/C22H21F2N3O3S/c1-4-31(3,29)15-6-8-20(30-21-7-5-14(23)9-17(21)24)16(10-15)19-12-26(2)22(28)18-11-25-13-27(18)19/h5-13,29H,4H2,1-3H3
• InChIKey: NPXSXPFPAWOZLH-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one?

The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one (CID 163814234) is 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one.

What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one?

The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one is CCS(C)(O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncn23)c1.

What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one?

The InChIKey is NPXSXPFPAWOZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-4-31(3,29)15-6-8-20(30-21-7-5-14(23)9-17(21)24)16(10-15)19-12-26(2)22(28)18-11-25-13-27(18)19/h5-13,29H,4H2,1-3H3.

What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one?

5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one has a molecular weight of 445.49 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one is sourced from PubChem (CID 163814234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).