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

C30H23BrN2O3 — CID 5193221

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

[4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate (PubChem CID 5193221) has the molecular formula C30H23BrN2O3 and a molecular weight of 539.43 g/mol. Its IUPAC name is [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate
• PubChem CID: 5193221
• Molecular Formula: C30H23BrN2O3
• Molecular Weight: 539.43 g/mol
• Exact Mass: 538.09
• IUPAC Name: [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(C3Oc4ccccc4C4CC(c5ccc(Br)cc5)=NN43)cc2)cc1
• InChI: InChI=1S/C30H23BrN2O3/c1-19-6-8-22(9-7-19)30(34)35-24-16-12-21(13-17-24)29-33-27(25-4-2-3-5-28(25)36-29)18-26(32-33)20-10-14-23(31)15-11-20/h2-17,27,29H,18H2,1H3
• InChIKey: FMMQSTFDVWUCMN-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	7.22
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] 4-methylbenzoate?

The IUPAC name of [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate (CID 5193221) is [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C3Oc4ccccc4C4CC(c5ccc(Br)cc5)=NN43)cc2)cc1.

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

The InChIKey is FMMQSTFDVWUCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN2O3/c1-19-6-8-22(9-7-19)30(34)35-24-16-12-21(13-17-24)29-33-27(25-4-2-3-5-28(25)36-29)18-26(32-33)20-10-14-23(31)15-11-20/h2-17,27,29H,18H2,1H3.

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

[4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate has a molecular weight of 539.43 g/mol, XLogP of 7.22, 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] 4-methylbenzoate is sourced from PubChem (CID 5193221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).