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

C30H33BrN2O2 — CID 3401569

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

9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3401569) has the molecular formula C30H33BrN2O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 3401569
• Molecular Formula: C30H33BrN2O2
• Molecular Weight: 533.51 g/mol
• Exact Mass: 532.17
• IUPAC Name: 9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCCCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(C)cc4)=NN32)cc1
• InChI: InChI=1S/C30H33BrN2O2/c1-3-4-5-6-7-18-34-25-15-12-23(13-16-25)30-33-28(26-19-24(31)14-17-29(26)35-30)20-27(32-33)22-10-8-21(2)9-11-22/h8-17,19,28,30H,3-7,18,20H2,1-2H3
• InChIKey: SPVULZHSEKUSJV-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	8.35
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-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3401569) is 9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for 9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(C)cc4)=NN32)cc1.

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

The InChIKey is SPVULZHSEKUSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O2/c1-3-4-5-6-7-18-34-25-15-12-23(13-16-25)30-33-28(26-19-24(31)14-17-29(26)35-30)20-27(32-33)22-10-8-21(2)9-11-22/h8-17,19,28,30H,3-7,18,20H2,1-2H3.

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

9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 533.51 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3401569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).