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

C24H20BrN3O3 — CID 41003230

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

(5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41003230) has the molecular formula C24H20BrN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 41003230
• Molecular Formula: C24H20BrN3O3
• Molecular Weight: 478.35 g/mol
• Exact Mass: 477.07
• IUPAC Name: (5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Cc1ccc(C)c(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C24H20BrN3O3/c1-14-6-7-15(2)19(10-14)21-13-22-20-12-17(25)8-9-23(20)31-24(27(22)26-21)16-4-3-5-18(11-16)28(29)30/h3-12,22,24H,13H2,1-2H3/t22-,24-/m1/s1
• InChIKey: GAKKYNOMRHWHNP-ISKFKSNPSA-N
• XLogP: 6.22
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.35
LogP ≤ 5	6.22
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,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41003230) is (5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C)c(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is GAKKYNOMRHWHNP-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H20BrN3O3/c1-14-6-7-15(2)19(10-14)21-13-22-20-12-17(25)8-9-23(20)31-24(27(22)26-21)16-4-3-5-18(11-16)28(29)30/h3-12,22,24H,13H2,1-2H3/t22-,24-/m1/s1.

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

(5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 478.35 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41003230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).