(5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H16ClN3O4 — CID 11906622

About (5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 11906622) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is (5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 11906622
• Molecular Formula: C21H16ClN3O4
• Molecular Weight: 409.83 g/mol
• Exact Mass: 409.08
• IUPAC Name: (5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Cc1ccc(C2=NN3[C@@H](c4cccc([N+](=O)[O-])c4)Oc4ccc(Cl)cc4[C@@H]3C2)o1
• InChI: InChI=1S/C21H16ClN3O4/c1-12-5-7-20(28-12)17-11-18-16-10-14(22)6-8-19(16)29-21(24(18)23-17)13-3-2-4-15(9-13)25(26)27/h2-10,18,21H,11H2,1H3/t18-,21+/m0/s1
• InChIKey: LCOFVFSEVLSQHY-GHTZIAJQSA-N
• XLogP: 5.39
• TPSA: 81.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.83
LogP ≤ 5	5.39
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,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 11906622) is (5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@@H](c4cccc([N+](=O)[O-])c4)Oc4ccc(Cl)cc4[C@@H]3C2)o1.

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

The InChIKey is LCOFVFSEVLSQHY-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-12-5-7-20(28-12)17-11-18-16-10-14(22)6-8-19(16)29-21(24(18)23-17)13-3-2-4-15(9-13)25(26)27/h2-10,18,21H,11H2,1H3/t18-,21+/m0/s1.

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

(5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 409.83 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 11906622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).