(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H25Br2ClN2O2 — CID 98393350

About (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98393350) has the molecular formula C27H25Br2ClN2O2 and a molecular weight of 604.77 g/mol. Its IUPAC name is (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 98393350
• Molecular Formula: C27H25Br2ClN2O2
• Molecular Weight: 604.77 g/mol
• Exact Mass: 602.00
• IUPAC Name: (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCOc1ccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1
• InChI: InChI=1S/C27H25Br2ClN2O2/c1-2-3-4-13-33-21-11-7-18(8-12-21)27-32-25(22-14-19(28)15-23(29)26(22)34-27)16-24(31-32)17-5-9-20(30)10-6-17/h5-12,14-15,25,27H,2-4,13,16H2,1H3/t25-,27-/m1/s1
• InChIKey: LIZHBOCFBZAQBU-XNMGPUDCSA-N
• XLogP: 8.68
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98393350) is (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCOc1ccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1.

What is the InChIKey of (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is LIZHBOCFBZAQBU-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H25Br2ClN2O2/c1-2-3-4-13-33-21-11-7-18(8-12-21)27-32-25(22-14-19(28)15-23(29)26(22)34-27)16-24(31-32)17-5-9-20(30)10-6-17/h5-12,14-15,25,27H,2-4,13,16H2,1H3/t25-,27-/m1/s1.

What are the key properties of (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 604.77 g/mol, XLogP of 8.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98393350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).