2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine

C21H19F3IrN6-2 — CID 58814008

About 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine

2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine (PubChem CID 58814008) has the molecular formula C21H19F3IrN6-2 and a molecular weight of 604.64 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
• PubChem CID: 58814008
• Molecular Formula: C21H19F3IrN6-2
• Molecular Weight: 604.64 g/mol
• Exact Mass: 605.13
• IUPAC Name: 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
• SMILES: CC(C)(C)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1c[c-]n(-c2ccccn2)n1.[Ir]
• InChI: InChI=1S/C12H14N3.C9H5F3N3.Ir/c1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;10-9(11,12)7-4-6-15(14-7)8-3-1-2-5-13-8;/h4-8H,1-3H3;1-5H;/q2*-1
• InChIKey: WFCZNMJGRZCYNR-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 70.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?

The IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine (CID 58814008) is 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine.

What is the SMILES notation for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?

The canonical SMILES for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine is CC(C)(C)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1c[c-]n(-c2ccccn2)n1.[Ir].

What is the InChIKey of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?

The InChIKey is WFCZNMJGRZCYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3.C9H5F3N3.Ir/c1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;10-9(11,12)7-4-6-15(14-7)8-3-1-2-5-13-8;/h4-8H,1-3H3;1-5H;/q2*-1;.

What are the key properties of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?

2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine has a molecular weight of 604.64 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine is sourced from PubChem (CID 58814008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).