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

C23H17Cl2N3O4 — CID 124823029

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

(5S,10bR)-9-chloro-5-(4-chloro-3-nitrophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124823029) has the molecular formula C23H17Cl2N3O4 and a molecular weight of 470.31 g/mol. Its IUPAC name is (5S,10bR)-9-chloro-5-(4-chloro-3-nitrophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-9-chloro-5-(4-chloro-3-nitrophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 124823029
• Molecular Formula: C23H17Cl2N3O4
• Molecular Weight: 470.31 g/mol
• Exact Mass: 469.06
• IUPAC Name: (5S,10bR)-9-chloro-5-(4-chloro-3-nitrophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C23H17Cl2N3O4/c1-31-16-6-2-13(3-7-16)19-12-20-17-11-15(24)5-9-22(17)32-23(27(20)26-19)14-4-8-18(25)21(10-14)28(29)30/h2-11,20,23H,12H2,1H3/t20-,23+/m1/s1
• InChIKey: GYNSJUQPSOZRNE-OFNKIYASSA-N
• XLogP: 6.15
• TPSA: 77.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.31
LogP ≤ 5	6.15
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,10bR)-9-chloro-5-(4-chloro-3-nitrophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-9-chloro-5-(4-chloro-3-nitrophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124823029) is (5S,10bR)-9-chloro-5-(4-chloro-3-nitrophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5S,10bR)-9-chloro-5-(4-chloro-3-nitrophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1.

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

The InChIKey is GYNSJUQPSOZRNE-OFNKIYASSA-N. The full InChI is InChI=1S/C23H17Cl2N3O4/c1-31-16-6-2-13(3-7-16)19-12-20-17-11-15(24)5-9-22(17)32-23(27(20)26-19)14-4-8-18(25)21(10-14)28(29)30/h2-11,20,23H,12H2,1H3/t20-,23+/m1/s1.

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

(5S,10bR)-9-chloro-5-(4-chloro-3-nitrophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 470.31 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-9-chloro-5-(4-chloro-3-nitrophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124823029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).