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

C21H16BrN3O4 — CID 41031323

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

(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41031323) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 41031323
• Molecular Formula: C21H16BrN3O4
• Molecular Weight: 454.28 g/mol
• Exact Mass: 453.03
• IUPAC Name: (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C21H16BrN3O4/c1-12-5-7-20(28-12)17-11-18-16-10-14(22)6-8-19(16)29-21(24(18)23-17)13-3-2-4-15(9-13)25(26)27/h2-10,18,21H,11H2,1H3/t18-,21-/m1/s1
• InChIKey: WZEAJZSZMAXYGL-WIYYLYMNSA-N
• XLogP: 5.50
• TPSA: 81.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.28
LogP ≤ 5	5.50
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 (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41031323) is (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is WZEAJZSZMAXYGL-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-12-5-7-20(28-12)17-11-18-16-10-14(22)6-8-19(16)29-21(24(18)23-17)13-3-2-4-15(9-13)25(26)27/h2-10,18,21H,11H2,1H3/t18-,21-/m1/s1.

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

(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 454.28 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41031323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).