(5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H18ClN3O4 — CID 40838700

About (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40838700) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 40838700
• Molecular Formula: C23H18ClN3O4
• Molecular Weight: 435.87 g/mol
• Exact Mass: 435.10
• IUPAC Name: (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: COc1cccc2c1O[C@H](c1cccc([N+](=O)[O-])c1)N1N=C(c3ccc(Cl)cc3)C[C@H]21
• InChI: InChI=1S/C23H18ClN3O4/c1-30-21-7-3-6-18-20-13-19(14-8-10-16(24)11-9-14)25-26(20)23(31-22(18)21)15-4-2-5-17(12-15)27(28)29/h2-12,20,23H,13H2,1H3/t20-,23-/m1/s1
• InChIKey: IOMNXTCEPHSMKV-NFBKMPQASA-N
• XLogP: 5.50
• TPSA: 77.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.87
LogP ≤ 5	5.50
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 (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40838700) is (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc2c1O[C@H](c1cccc([N+](=O)[O-])c1)N1N=C(c3ccc(Cl)cc3)C[C@H]21.

What is the InChIKey of (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is IOMNXTCEPHSMKV-NFBKMPQASA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-30-21-7-3-6-18-20-13-19(14-8-10-16(24)11-9-14)25-26(20)23(31-22(18)21)15-4-2-5-17(12-15)27(28)29/h2-12,20,23H,13H2,1H3/t20-,23-/m1/s1.

What are the key properties of (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 435.87 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40838700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).