6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium

C19H19ClF3N3O2 — CID 87180459

About 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium

6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (PubChem CID 87180459) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.

Molecular Properties

• Compound Name: 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
• PubChem CID: 87180459
• Molecular Formula: C19H19ClF3N3O2
• Molecular Weight: 413.83 g/mol
• Exact Mass: 413.11
• IUPAC Name: 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
• SMILES: Cc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1C1CCCCC1)OC2
• InChI: InChI=1S/C19H19ClF3N3O2/c1-11-7-13(20)8-12-10-28-18(26(27)17(11)12)15-9-16(19(21,22)23)24-25(15)14-5-3-2-4-6-14/h7-9,14H,2-6,10H2,1H3
• InChIKey: SPGGCWOPVAFSOF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 53.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.83
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?

The IUPAC name of 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (CID 87180459) is 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.

What is the SMILES notation for 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?

The canonical SMILES for 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is Cc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1C1CCCCC1)OC2.

What is the InChIKey of 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?

The InChIKey is SPGGCWOPVAFSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c1-11-7-13(20)8-12-10-28-18(26(27)17(11)12)15-9-16(19(21,22)23)24-25(15)14-5-3-2-4-6-14/h7-9,14H,2-6,10H2,1H3.

What are the key properties of 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?

6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium has a molecular weight of 413.83 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is sourced from PubChem (CID 87180459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).