1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium

C30H32F3N2+ — CID 176787460

About 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium

1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium (PubChem CID 176787460) has the molecular formula C30H32F3N2+ and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium
• PubChem CID: 176787460
• Molecular Formula: C30H32F3N2+
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.25
• IUPAC Name: 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium
• SMILES: Cc1cccc(C(F)(F)F)c1-n1cc(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c[n+]1C
• InChI: InChI=1S/C30H32F3N2/c1-19(2)25-15-23(22-12-8-7-9-13-22)16-26(20(3)4)28(25)24-17-34(6)35(18-24)29-21(5)11-10-14-27(29)30(31,32)33/h7-20H,1-6H3/q+1
• InChIKey: MKOFNTKGMGCMSZ-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium?

The IUPAC name of 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium (CID 176787460) is 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium.

What is the SMILES notation for 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium?

The canonical SMILES for 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium is Cc1cccc(C(F)(F)F)c1-n1cc(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c[n+]1C.

What is the InChIKey of 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium?

The InChIKey is MKOFNTKGMGCMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N2/c1-19(2)25-15-23(22-12-8-7-9-13-22)16-26(20(3)4)28(25)24-17-34(6)35(18-24)29-21(5)11-10-14-27(29)30(31,32)33/h7-20H,1-6H3/q+1.

What are the key properties of 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium?

1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium has a molecular weight of 477.59 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium is sourced from PubChem (CID 176787460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).