9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H18BrN3O3S — CID 4693057

About 9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4693057) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is 9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 4693057
• Molecular Formula: C23H18BrN3O3S
• Molecular Weight: 496.39 g/mol
• Exact Mass: 495.03
• IUPAC Name: 9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CSc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C23H18BrN3O3S/c1-31-18-8-5-14(6-9-18)20-13-21-19-12-16(24)7-10-22(19)30-23(26(21)25-20)15-3-2-4-17(11-15)27(28)29/h2-12,21,23H,13H2,1H3
• InChIKey: OYVGSWYAUUGEKM-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 67.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.39
LogP ≤ 5	6.32
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 9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4693057) is 9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for 9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CSc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is OYVGSWYAUUGEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c1-31-18-8-5-14(6-9-18)20-13-21-19-12-16(24)7-10-22(19)30-23(26(21)25-20)15-3-2-4-17(11-15)27(28)29/h2-12,21,23H,13H2,1H3.

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

9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 496.39 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4693057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).