9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H18BrClN2O — CID 3121839

About 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3121839) has the molecular formula C23H18BrClN2O and a molecular weight of 453.77 g/mol. Its IUPAC name is 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 3121839
• Molecular Formula: C23H18BrClN2O
• Molecular Weight: 453.77 g/mol
• Exact Mass: 452.03
• IUPAC Name: 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C23H18BrClN2O/c1-14-5-7-15(8-6-14)20-13-21-19-12-17(24)9-10-22(19)28-23(27(21)26-20)16-3-2-4-18(25)11-16/h2-12,21,23H,13H2,1H3
• InChIKey: YWYKAMCFPHUMSZ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.77
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3121839) is 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2cccc(Cl)c2)cc1.

What is the InChIKey of 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is YWYKAMCFPHUMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN2O/c1-14-5-7-15(8-6-14)20-13-21-19-12-17(24)9-10-22(19)28-23(27(21)26-20)16-3-2-4-18(25)11-16/h2-12,21,23H,13H2,1H3.

What are the key properties of 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 453.77 g/mol, XLogP of 6.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3121839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).