2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C23H27BrN2O — CID 75539231

About 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 75539231) has the molecular formula C23H27BrN2O and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 75539231
• Molecular Formula: C23H27BrN2O
• Molecular Weight: 427.39 g/mol
• Exact Mass: 426.13
• IUPAC Name: 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCCC1(C)Oc2ccccc2C2CC(c3ccc(Br)cc3)=NN21
• InChI: InChI=1S/C23H27BrN2O/c1-3-4-5-8-15-23(2)26-21(19-9-6-7-10-22(19)27-23)16-20(25-26)17-11-13-18(24)14-12-17/h6-7,9-14,21H,3-5,8,15-16H2,1-2H3
• InChIKey: ADHFDROAWBZRKA-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.39
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 75539231) is 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CCCCCCC1(C)Oc2ccccc2C2CC(c3ccc(Br)cc3)=NN21.

What is the InChIKey of 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is ADHFDROAWBZRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O/c1-3-4-5-8-15-23(2)26-21(19-9-6-7-10-22(19)27-23)16-20(25-26)17-11-13-18(24)14-12-17/h6-7,9-14,21H,3-5,8,15-16H2,1-2H3.

What are the key properties of 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 427.39 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 75539231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).