iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

C17H14F3IrN3O-2 — CID 59431394

About iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (PubChem CID 59431394) has the molecular formula C17H14F3IrN3O-2 and a molecular weight of 525.53 g/mol. Its IUPAC name is iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.

Molecular Properties

• Compound Name: iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
• PubChem CID: 59431394
• Molecular Formula: C17H14F3IrN3O-2
• Molecular Weight: 525.53 g/mol
• Exact Mass: 526.07
• IUPAC Name: iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
• SMILES: CC(=O)c1cc(C(F)(F)F)c[n-]1.Cc1cc[c-]c(-n2cccn2)c1.[Ir]
• InChI: InChI=1S/C10H9N2.C7H6F3NO.Ir/c1-9-4-2-5-10(8-9)12-7-3-6-11-12;1-4(12)6-2-5(3-11-6)7(8,9)10;/h2-4,6-8H,1H3;2-3H,1H3,(H,11,12);/q-1;;/p-1
• InChIKey: KMYMBTLCQWKSDH-UHFFFAOYSA-M
• XLogP: 3.84
• TPSA: 48.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

The IUPAC name of iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (CID 59431394) is iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.

What is the SMILES notation for iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

The canonical SMILES for iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is CC(=O)c1cc(C(F)(F)F)c[n-]1.Cc1cc[c-]c(-n2cccn2)c1.[Ir].

What is the InChIKey of iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

The InChIKey is KMYMBTLCQWKSDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9N2.C7H6F3NO.Ir/c1-9-4-2-5-10(8-9)12-7-3-6-11-12;1-4(12)6-2-5(3-11-6)7(8,9)10;/h2-4,6-8H,1H3;2-3H,1H3,(H,11,12);/q-1;;/p-1.

What are the key properties of iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone has a molecular weight of 525.53 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is sourced from PubChem (CID 59431394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).