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

C23H17BrClN3O3 — CID 92844695

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

(5R,10bR)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92844695) has the molecular formula C23H17BrClN3O3 and a molecular weight of 498.76 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 92844695
• Molecular Formula: C23H17BrClN3O3
• Molecular Weight: 498.76 g/mol
• Exact Mass: 497.01
• IUPAC Name: (5R,10bR)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C23H17BrClN3O3/c1-13-2-4-14(5-3-13)19-12-20-17-11-16(24)7-9-22(17)31-23(27(20)26-19)15-6-8-18(25)21(10-15)28(29)30/h2-11,20,23H,12H2,1H3/t20-,23-/m1/s1
• InChIKey: YRAMATYAJBHSPU-NFBKMPQASA-N
• XLogP: 6.56
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.76
LogP ≤ 5	6.56
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)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92844695) is (5R,10bR)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5R,10bR)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1.

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

The InChIKey is YRAMATYAJBHSPU-NFBKMPQASA-N. The full InChI is InChI=1S/C23H17BrClN3O3/c1-13-2-4-14(5-3-13)19-12-20-17-11-16(24)7-9-22(17)31-23(27(20)26-19)15-6-8-18(25)21(10-15)28(29)30/h2-11,20,23H,12H2,1H3/t20-,23-/m1/s1.

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

(5R,10bR)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 498.76 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92844695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).