(5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C26H19N3O3 — CID 92643919

About (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92643919) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 92643919
• Molecular Formula: C26H19N3O3
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.14
• IUPAC Name: (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: O=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1
• InChI: InChI=1S/C26H19N3O3/c30-29(31)21-13-11-18(12-14-21)26-28-24(22-7-3-4-8-25(22)32-26)16-23(27-28)20-10-9-17-5-1-2-6-19(17)15-20/h1-15,24,26H,16H2/t24-,26+/m1/s1
• InChIKey: DSARVHAOKOXGML-RSXGOPAZSA-N
• XLogP: 5.99
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	5.99
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,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92643919) is (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1.

What is the InChIKey of (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is DSARVHAOKOXGML-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H19N3O3/c30-29(31)21-13-11-18(12-14-21)26-28-24(22-7-3-4-8-25(22)32-26)16-23(27-28)20-10-9-17-5-1-2-6-19(17)15-20/h1-15,24,26H,16H2/t24-,26+/m1/s1.

What are the key properties of (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 421.46 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92643919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).