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

C24H20ClN3O3 — CID 41003762

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

(5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41003762) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is (5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 41003762
• Molecular Formula: C24H20ClN3O3
• Molecular Weight: 433.90 g/mol
• Exact Mass: 433.12
• IUPAC Name: (5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Cc1ccc(C)c(C2=NN3[C@@H](c4ccc([N+](=O)[O-])cc4)Oc4ccc(Cl)cc4[C@@H]3C2)c1
• InChI: InChI=1S/C24H20ClN3O3/c1-14-3-4-15(2)19(11-14)21-13-22-20-12-17(25)7-10-23(20)31-24(27(22)26-21)16-5-8-18(9-6-16)28(29)30/h3-12,22,24H,13H2,1-2H3/t22-,24+/m0/s1
• InChIKey: GJOPLQUEPPDORD-LADGPHEKSA-N
• XLogP: 6.11
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.90
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41003762) is (5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C)c(C2=NN3[C@@H](c4ccc([N+](=O)[O-])cc4)Oc4ccc(Cl)cc4[C@@H]3C2)c1.

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

The InChIKey is GJOPLQUEPPDORD-LADGPHEKSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-14-3-4-15(2)19(11-14)21-13-22-20-12-17(25)7-10-23(20)31-24(27(22)26-21)16-5-8-18(9-6-16)28(29)30/h3-12,22,24H,13H2,1-2H3/t22-,24+/m0/s1.

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

(5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 433.90 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41003762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).