1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one

C22H25F2N5O6S — CID 164872249

About 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one

1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one (PubChem CID 164872249) has the molecular formula C22H25F2N5O6S and a molecular weight of 525.53 g/mol. Its IUPAC name is 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one
• PubChem CID: 164872249
• Molecular Formula: C22H25F2N5O6S
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.15
• IUPAC Name: 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one
• SMILES: COCCOc1ccccc1C(CO)C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1
• InChI: InChI=1S/C22H25F2N5O6S/c1-34-6-7-35-20-5-3-2-4-17(20)18(14-30)22(31)27-9-15-10-29(26-19(15)12-27)36(32,33)16-8-25-28(11-16)13-21(23)24/h2-5,8,10-11,18,21,30H,6-7,9,12-14H2,1H3
• InChIKey: BUHRFDFUBOEAGK-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 128.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one?

The IUPAC name of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one (CID 164872249) is 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one.

What is the SMILES notation for 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one?

The canonical SMILES for 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one is COCCOc1ccccc1C(CO)C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1.

What is the InChIKey of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one?

The InChIKey is BUHRFDFUBOEAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O6S/c1-34-6-7-35-20-5-3-2-4-17(20)18(14-30)22(31)27-9-15-10-29(26-19(15)12-27)36(32,33)16-8-25-28(11-16)13-21(23)24/h2-5,8,10-11,18,21,30H,6-7,9,12-14H2,1H3.

What are the key properties of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one?

1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one has a molecular weight of 525.53 g/mol, XLogP of 1.23, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one is sourced from PubChem (CID 164872249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).