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

C24H20ClN3O3 — CID 92844536

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

(5R,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92844536) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is (5R,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 92844536
• Molecular Formula: C24H20ClN3O3
• Molecular Weight: 433.90 g/mol
• Exact Mass: 433.12
• IUPAC Name: (5R,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C24H20ClN3O3/c1-2-15-7-9-16(10-8-15)20-14-21-18-5-3-4-6-23(18)31-24(27(21)26-20)17-11-12-19(25)22(13-17)28(29)30/h3-13,21,24H,2,14H2,1H3/t21-,24-/m1/s1
• InChIKey: VBPPFDCAHKDCAD-ZJSXRUAMSA-N
• XLogP: 6.05
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.90
LogP ≤ 5	6.05
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,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92844536) is (5R,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5R,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1.

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

The InChIKey is VBPPFDCAHKDCAD-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-2-15-7-9-16(10-8-15)20-14-21-18-5-3-4-6-23(18)31-24(27(21)26-20)17-11-12-19(25)22(13-17)28(29)30/h3-13,21,24H,2,14H2,1H3/t21-,24-/m1/s1.

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

(5R,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 433.90 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92844536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).