(5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H18BrN3O4 — CID 124915488

About (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124915488) has the molecular formula C23H18BrN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 124915488
• Molecular Formula: C23H18BrN3O4
• Molecular Weight: 480.32 g/mol
• Exact Mass: 479.05
• IUPAC Name: (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C23H18BrN3O4/c1-30-18-7-3-4-14(11-18)20-13-21-19-12-16(24)8-9-22(19)31-23(26(21)25-20)15-5-2-6-17(10-15)27(28)29/h2-12,21,23H,13H2,1H3/t21-,23+/m1/s1
• InChIKey: JWDBQQBFNKFKTA-GGAORHGYSA-N
• XLogP: 5.61
• TPSA: 77.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.32
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124915488) is (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is JWDBQQBFNKFKTA-GGAORHGYSA-N. The full InChI is InChI=1S/C23H18BrN3O4/c1-30-18-7-3-4-14(11-18)20-13-21-19-12-16(24)8-9-22(19)31-23(26(21)25-20)15-5-2-6-17(10-15)27(28)29/h2-12,21,23H,13H2,1H3/t21-,23+/m1/s1.

What are the key properties of (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 480.32 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124915488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).