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

C21H16BrClN2O2 — CID 3708195

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

9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3708195) has the molecular formula C21H16BrClN2O2 and a molecular weight of 443.73 g/mol. Its IUPAC name is 9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 3708195
• Molecular Formula: C21H16BrClN2O2
• Molecular Weight: 443.73 g/mol
• Exact Mass: 442.01
• IUPAC Name: 9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2cccc(Cl)c2)o1
• InChI: InChI=1S/C21H16BrClN2O2/c1-12-5-7-20(26-12)17-11-18-16-10-14(22)6-8-19(16)27-21(25(18)24-17)13-3-2-4-15(23)9-13/h2-10,18,21H,11H2,1H3
• InChIKey: VQTOZUFFNGWSIU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 37.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.73
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3708195) is 9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for 9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2cccc(Cl)c2)o1.

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

The InChIKey is VQTOZUFFNGWSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O2/c1-12-5-7-20(26-12)17-11-18-16-10-14(22)6-8-19(16)27-21(25(18)24-17)13-3-2-4-15(23)9-13/h2-10,18,21H,11H2,1H3.

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

9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 443.73 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3708195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).