[4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate

C29H21BrN2O3 — CID 5193220

About [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate

[4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate (PubChem CID 5193220) has the molecular formula C29H21BrN2O3 and a molecular weight of 525.40 g/mol. Its IUPAC name is [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
• PubChem CID: 5193220
• Molecular Formula: C29H21BrN2O3
• Molecular Weight: 525.40 g/mol
• Exact Mass: 524.07
• IUPAC Name: [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
• SMILES: O=C(Oc1ccc(C2Oc3ccccc3C3CC(c4ccc(Br)cc4)=NN32)cc1)c1ccccc1
• InChI: InChI=1S/C29H21BrN2O3/c30-22-14-10-19(11-15-22)25-18-26-24-8-4-5-9-27(24)35-28(32(26)31-25)20-12-16-23(17-13-20)34-29(33)21-6-2-1-3-7-21/h1-17,26,28H,18H2
• InChIKey: NGJLKJZDJLWDRV-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.40
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate?

The IUPAC name of [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate (CID 5193220) is [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate.

What is the SMILES notation for [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate?

The canonical SMILES for [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate is O=C(Oc1ccc(C2Oc3ccccc3C3CC(c4ccc(Br)cc4)=NN32)cc1)c1ccccc1.

What is the InChIKey of [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate?

The InChIKey is NGJLKJZDJLWDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN2O3/c30-22-14-10-19(11-15-22)25-18-26-24-8-4-5-9-27(24)35-28(32(26)31-25)20-12-16-23(17-13-20)34-29(33)21-6-2-1-3-7-21/h1-17,26,28H,18H2.

What are the key properties of [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate?

[4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate has a molecular weight of 525.40 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate is sourced from PubChem (CID 5193220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).