[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone

C25H23F4N3O4S — CID 123841489

About [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone

[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone (PubChem CID 123841489) has the molecular formula C25H23F4N3O4S and a molecular weight of 537.54 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone.

Molecular Properties

• Compound Name: [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone
• PubChem CID: 123841489
• Molecular Formula: C25H23F4N3O4S
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.13
• IUPAC Name: [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone
• SMILES: C=CC(Oc1ccc(S(=O)(=O)C(C)C)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1)C(F)(F)F
• InChI: InChI=1S/C25H23F4N3O4S/c1-4-23(25(27,28)29)36-22-10-9-17(37(34,35)15(2)3)11-18(22)24(33)31-12-16-13-32(30-20(16)14-31)21-8-6-5-7-19(21)26/h4-11,13,15,23H,1,12,14H2,2-3H3
• InChIKey: IAZXDGIXGRCKCC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone?

The IUPAC name of [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone (CID 123841489) is [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone.

What is the SMILES notation for [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone?

The canonical SMILES for [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone is C=CC(Oc1ccc(S(=O)(=O)C(C)C)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1)C(F)(F)F.

What is the InChIKey of [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone?

The InChIKey is IAZXDGIXGRCKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O4S/c1-4-23(25(27,28)29)36-22-10-9-17(37(34,35)15(2)3)11-18(22)24(33)31-12-16-13-32(30-20(16)14-31)21-8-6-5-7-19(21)26/h4-11,13,15,23H,1,12,14H2,2-3H3.

What are the key properties of [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone?

[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone has a molecular weight of 537.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-(1,1,1-trifluorobut-3-en-2-yloxy)phenyl]methanone is sourced from PubChem (CID 123841489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).