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

C20H14BrN3O3S — CID 42455089

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

(5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42455089) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 42455089
• Molecular Formula: C20H14BrN3O3S
• Molecular Weight: 456.32 g/mol
• Exact Mass: 454.99
• IUPAC Name: (5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)c1
• InChI: InChI=1S/C20H14BrN3O3S/c21-13-6-7-18-15(10-13)17-11-16(19-5-2-8-28-19)22-23(17)20(27-18)12-3-1-4-14(9-12)24(25)26/h1-10,17,20H,11H2/t17-,20+/m1/s1
• InChIKey: WHJXGTMGKLRQCC-XLIONFOSSA-N
• XLogP: 5.66
• TPSA: 67.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.32
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42455089) is (5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)c1.

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

The InChIKey is WHJXGTMGKLRQCC-XLIONFOSSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c21-13-6-7-18-15(10-13)17-11-16(19-5-2-8-28-19)22-23(17)20(27-18)12-3-1-4-14(9-12)24(25)26/h1-10,17,20H,11H2/t17-,20+/m1/s1.

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

(5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 456.32 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42455089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).