zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine

C21H14F6N6Zn — CID 58836173

About zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine

zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine (PubChem CID 58836173) has the molecular formula C21H14F6N6Zn and a molecular weight of 529.76 g/mol. Its IUPAC name is zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine.

Molecular Properties

• Compound Name: zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine
• PubChem CID: 58836173
• Molecular Formula: C21H14F6N6Zn
• Molecular Weight: 529.76 g/mol
• Exact Mass: 528.05
• IUPAC Name: zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine
• SMILES: CC(C)(c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1)c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1.[Zn+2]
• InChI: InChI=1S/C21H14F6N6.Zn/c1-19(2,15-7-3-5-11(28-15)13-9-17(32-30-13)20(22,23)24)16-8-4-6-12(29-16)14-10-18(33-31-14)21(25,26)27;/h3-10H,1-2H3;/q-2;+2
• InChIKey: GMUAFESKMRQUJU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 79.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.76
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine?

The IUPAC name of zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine (CID 58836173) is zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine.

What is the SMILES notation for zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine?

The canonical SMILES for zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine is CC(C)(c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1)c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1.[Zn+2].

What is the InChIKey of zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine?

The InChIKey is GMUAFESKMRQUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N6.Zn/c1-19(2,15-7-3-5-11(28-15)13-9-17(32-30-13)20(22,23)24)16-8-4-6-12(29-16)14-10-18(33-31-14)21(25,26)27;/h3-10H,1-2H3;/q-2;+2.

What are the key properties of zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine?

zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine has a molecular weight of 529.76 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine is sourced from PubChem (CID 58836173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).