(5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H15Br2N3O3 — CID 98141847

About (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98141847) has the molecular formula C22H15Br2N3O3 and a molecular weight of 529.19 g/mol. Its IUPAC name is (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 98141847
• Molecular Formula: C22H15Br2N3O3
• Molecular Weight: 529.19 g/mol
• Exact Mass: 526.95
• IUPAC Name: (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: O=[N+]([O-])c1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c1
• InChI: InChI=1S/C22H15Br2N3O3/c23-15-10-17-20-12-19(13-5-2-1-3-6-13)25-26(20)22(30-21(17)18(24)11-15)14-7-4-8-16(9-14)27(28)29/h1-11,20,22H,12H2/t20-,22-/m1/s1
• InChIKey: ZWRJAGWJJWZENT-IFMALSPDSA-N
• XLogP: 6.36
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.19
LogP ≤ 5	6.36
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)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98141847) is (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c1.

What is the InChIKey of (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is ZWRJAGWJJWZENT-IFMALSPDSA-N. The full InChI is InChI=1S/C22H15Br2N3O3/c23-15-10-17-20-12-19(13-5-2-1-3-6-13)25-26(20)22(30-21(17)18(24)11-15)14-7-4-8-16(9-14)27(28)29/h1-11,20,22H,12H2/t20-,22-/m1/s1.

What are the key properties of (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 529.19 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98141847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).