9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H26BrClN2O2 — CID 3495909

About 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3495909) has the molecular formula C27H26BrClN2O2 and a molecular weight of 525.87 g/mol. Its IUPAC name is 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 3495909
• Molecular Formula: C27H26BrClN2O2
• Molecular Weight: 525.87 g/mol
• Exact Mass: 524.09
• IUPAC Name: 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(Cl)cc4)=NN32)cc1
• InChI: InChI=1S/C27H26BrClN2O2/c1-2-3-4-15-32-22-12-7-19(8-13-22)27-31-25(23-16-20(28)9-14-26(23)33-27)17-24(30-31)18-5-10-21(29)11-6-18/h5-14,16,25,27H,2-4,15,17H2,1H3
• InChIKey: DMDGYXBAPDMWPG-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.87
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3495909) is 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(Cl)cc4)=NN32)cc1.

What is the InChIKey of 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is DMDGYXBAPDMWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN2O2/c1-2-3-4-15-32-22-12-7-19(8-13-22)27-31-25(23-16-20(28)9-14-26(23)33-27)17-24(30-31)18-5-10-21(29)11-6-18/h5-14,16,25,27H,2-4,15,17H2,1H3.

What are the key properties of 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 525.87 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3495909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).