copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

C17H6CuF9N3O2 — CID 177209955

About copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (PubChem CID 177209955) has the molecular formula C17H6CuF9N3O2 and a molecular weight of 518.78 g/mol. Its IUPAC name is copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
• PubChem CID: 177209955
• Molecular Formula: C17H6CuF9N3O2
• Molecular Weight: 518.78 g/mol
• Exact Mass: 517.96
• IUPAC Name: copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
• SMILES: Cc1nn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(O)c1C(=O)c1cc(F)nc(F)c1.[Cu]
• InChI: InChI=1S/C17H6F9N3O2.Cu/c1-4-8(15(30)5-2-6(18)27-7(19)3-5)16(31)29(28-4)14-12(22)10(20)9(17(24,25)26)11(21)13(14)23;/h2-3,31H,1H3
• InChIKey: FSZDHZBYDVOINL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.78
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?

The IUPAC name of copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (CID 177209955) is copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.

What is the SMILES notation for copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?

The canonical SMILES for copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is Cc1nn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(O)c1C(=O)c1cc(F)nc(F)c1.[Cu].

What is the InChIKey of copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?

The InChIKey is FSZDHZBYDVOINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F9N3O2.Cu/c1-4-8(15(30)5-2-6(18)27-7(19)3-5)16(31)29(28-4)14-12(22)10(20)9(17(24,25)26)11(21)13(14)23;/h2-3,31H,1H3;.

What are the key properties of copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?

copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone has a molecular weight of 518.78 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 177209955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).