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

C26H18BrN3O3 — CID 98132074

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

(5S,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98132074) has the molecular formula C26H18BrN3O3 and a molecular weight of 500.35 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 98132074
• Molecular Formula: C26H18BrN3O3
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.05
• IUPAC Name: (5S,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1
• InChI: InChI=1S/C26H18BrN3O3/c27-20-10-11-25-22(14-20)24-15-23(18-9-8-16-4-1-2-5-17(16)12-18)28-29(24)26(33-25)19-6-3-7-21(13-19)30(31)32/h1-14,24,26H,15H2/t24-,26-/m0/s1
• InChIKey: GVKKHEYCFAORLP-AHWVRZQESA-N
• XLogP: 6.75
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98132074) is (5S,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5S,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1.

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

The InChIKey is GVKKHEYCFAORLP-AHWVRZQESA-N. The full InChI is InChI=1S/C26H18BrN3O3/c27-20-10-11-25-22(14-20)24-15-23(18-9-8-16-4-1-2-5-17(16)12-18)28-29(24)26(33-25)19-6-3-7-21(13-19)30(31)32/h1-14,24,26H,15H2/t24-,26-/m0/s1.

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

(5S,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 500.35 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98132074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).