(5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H16ClN3O3 — CID 11907240

About (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 11907240) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 11907240
• Molecular Formula: C22H16ClN3O3
• Molecular Weight: 405.84 g/mol
• Exact Mass: 405.09
• IUPAC Name: (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: O=[N+]([O-])c1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(Cl)c1)O2
• InChI: InChI=1S/C22H16ClN3O3/c23-16-8-4-7-15(11-16)22-25-20(13-19(24-25)14-5-2-1-3-6-14)18-12-17(26(27)28)9-10-21(18)29-22/h1-12,20,22H,13H2/t20-,22+/m0/s1
• InChIKey: USLGAOABFQHACH-RBBKRZOGSA-N
• XLogP: 5.49
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.84
LogP ≤ 5	5.49
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)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 11907240) is (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(Cl)c1)O2.

What is the InChIKey of (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is USLGAOABFQHACH-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c23-16-8-4-7-15(11-16)22-25-20(13-19(24-25)14-5-2-1-3-6-14)18-12-17(26(27)28)9-10-21(18)29-22/h1-12,20,22H,13H2/t20-,22+/m0/s1.

What are the key properties of (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 405.84 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 11907240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).