(5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H18ClN3O4 — CID 124822896

About (5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124822896) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 124822896
• Molecular Formula: C23H18ClN3O4
• Molecular Weight: 435.87 g/mol
• Exact Mass: 435.10
• IUPAC Name: (5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C23H18ClN3O4/c1-30-18-4-2-3-15(11-18)20-13-21-19-12-16(24)7-10-22(19)31-23(26(21)25-20)14-5-8-17(9-6-14)27(28)29/h2-12,21,23H,13H2,1H3/t21-,23-/m0/s1
• InChIKey: DPIBGDXHGRQXOP-GMAHTHKFSA-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 (5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124822896) is (5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is DPIBGDXHGRQXOP-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-30-18-4-2-3-15(11-18)20-13-21-19-12-16(24)7-10-22(19)31-23(26(21)25-20)14-5-8-17(9-6-14)27(28)29/h2-12,21,23H,13H2,1H3/t21-,23-/m0/s1.

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

(5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-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 (5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124822896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).