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

C24H20ClN3O5 — CID 41034100

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

(5R,10bS)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41034100) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is (5R,10bS)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 41034100
• Molecular Formula: C24H20ClN3O5
• Molecular Weight: 465.89 g/mol
• Exact Mass: 465.11
• IUPAC Name: (5R,10bS)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: COc1ccc(C2=NN3[C@@H](c4cc([N+](=O)[O-])ccc4Cl)Oc4ccccc4[C@@H]3C2)cc1OC
• InChI: InChI=1S/C24H20ClN3O5/c1-31-22-10-7-14(11-23(22)32-2)19-13-20-16-5-3-4-6-21(16)33-24(27(20)26-19)17-12-15(28(29)30)8-9-18(17)25/h3-12,20,24H,13H2,1-2H3/t20-,24+/m0/s1
• InChIKey: GIZACVMZELPADB-GBXCKJPGSA-N
• XLogP: 5.51
• TPSA: 86.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.89
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41034100) is (5R,10bS)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5R,10bS)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@@H](c4cc([N+](=O)[O-])ccc4Cl)Oc4ccccc4[C@@H]3C2)cc1OC.

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

The InChIKey is GIZACVMZELPADB-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-31-22-10-7-14(11-23(22)32-2)19-13-20-16-5-3-4-6-21(16)33-24(27(20)26-19)17-12-15(28(29)30)8-9-18(17)25/h3-12,20,24H,13H2,1-2H3/t20-,24+/m0/s1.

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

(5R,10bS)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 465.89 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41034100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).