(5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C23H18ClN3O3 — CID 92643017

About (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92643017) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 92643017
• Molecular Formula: C23H18ClN3O3
• Molecular Weight: 419.87 g/mol
• Exact Mass: 419.10
• IUPAC Name: (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21
• InChI: InChI=1S/C23H18ClN3O3/c1-23(16-8-12-18(13-9-16)27(28)29)26-21(19-4-2-3-5-22(19)30-23)14-20(25-26)15-6-10-17(24)11-7-15/h2-13,21H,14H2,1H3/t21-,23+/m1/s1
• InChIKey: XBCGZJYUOFIDOY-GGAORHGYSA-N
• XLogP: 5.66
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.87
LogP ≤ 5	5.66
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 (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 92643017) is (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21.

What is the InChIKey of (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is XBCGZJYUOFIDOY-GGAORHGYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-23(16-8-12-18(13-9-16)27(28)29)26-21(19-4-2-3-5-22(19)30-23)14-20(25-26)15-6-10-17(24)11-7-15/h2-13,21H,14H2,1H3/t21-,23+/m1/s1.

What are the key properties of (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 419.87 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92643017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).