(5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H14BrCl2N3O3 — CID 98501530

About (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98501530) has the molecular formula C22H14BrCl2N3O3 and a molecular weight of 519.18 g/mol. Its IUPAC name is (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 98501530
• Molecular Formula: C22H14BrCl2N3O3
• Molecular Weight: 519.18 g/mol
• Exact Mass: 516.96
• IUPAC Name: (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: O=[N+]([O-])c1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)ccc1Cl
• InChI: InChI=1S/C22H14BrCl2N3O3/c23-14-4-1-12(2-5-14)18-11-19-16-10-15(24)6-8-21(16)31-22(27(19)26-18)13-3-7-17(25)20(9-13)28(29)30/h1-10,19,22H,11H2/t19-,22-/m1/s1
• InChIKey: JTRXNWOACPEASY-DENIHFKCSA-N
• XLogP: 6.91
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.18
LogP ≤ 5	6.91
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)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98501530) is (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)ccc1Cl.

What is the InChIKey of (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is JTRXNWOACPEASY-DENIHFKCSA-N. The full InChI is InChI=1S/C22H14BrCl2N3O3/c23-14-4-1-12(2-5-14)18-11-19-16-10-15(24)6-8-21(16)31-22(27(19)26-18)13-3-7-17(25)20(9-13)28(29)30/h1-10,19,22H,11H2/t19-,22-/m1/s1.

What are the key properties of (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 519.18 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-2-(4-bromophenyl)-9-chloro-5-(4-chloro-3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98501530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).