4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline

C26H27N3O2 — CID 4621708

About 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline

4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline (PubChem CID 4621708) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
• PubChem CID: 4621708
• Molecular Formula: C26H27N3O2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.21
• IUPAC Name: 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
• SMILES: CCOc1ccc2c(c1)C1CC(c3ccccc3)=NN1C(c1ccc(N(C)C)cc1)O2
• InChI: InChI=1S/C26H27N3O2/c1-4-30-21-14-15-25-22(16-21)24-17-23(18-8-6-5-7-9-18)27-29(24)26(31-25)19-10-12-20(13-11-19)28(2)3/h5-16,24,26H,4,17H2,1-3H3
• InChIKey: HEFQRGCNDQPLNT-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 37.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline?

The IUPAC name of 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline (CID 4621708) is 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline.

What is the SMILES notation for 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline?

The canonical SMILES for 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline is CCOc1ccc2c(c1)C1CC(c3ccccc3)=NN1C(c1ccc(N(C)C)cc1)O2.

What is the InChIKey of 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline?

The InChIKey is HEFQRGCNDQPLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-4-30-21-14-15-25-22(16-21)24-17-23(18-8-6-5-7-9-18)27-29(24)26(31-25)19-10-12-20(13-11-19)28(2)3/h5-16,24,26H,4,17H2,1-3H3.

What are the key properties of 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline?

4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline has a molecular weight of 413.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline is sourced from PubChem (CID 4621708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).