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

C26H19N3O3 — CID 25277104

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

(5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 25277104) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is (5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 25277104
• Molecular Formula: C26H19N3O3
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.14
• IUPAC Name: (5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: O=[N+]([O-])c1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc5ccccc45)=NN23)c1
• InChI: InChI=1S/C26H19N3O3/c30-29(31)19-10-5-9-18(15-19)26-28-24(22-12-3-4-14-25(22)32-26)16-23(27-28)21-13-6-8-17-7-1-2-11-20(17)21/h1-15,24,26H,16H2/t24-,26+/m0/s1
• InChIKey: BXEQXRAKTPGBPO-AZGAKELHSA-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 (5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 25277104) is (5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc5ccccc45)=NN23)c1.

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

The InChIKey is BXEQXRAKTPGBPO-AZGAKELHSA-N. The full InChI is InChI=1S/C26H19N3O3/c30-29(31)19-10-5-9-18(15-19)26-28-24(22-12-3-4-14-25(22)32-26)16-23(27-28)21-13-6-8-17-7-1-2-11-20(17)21/h1-15,24,26H,16H2/t24-,26+/m0/s1.

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

(5R,10bS)-2-naphthalen-1-yl-5-(3-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 (5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 25277104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).