2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

C20H14BrClN2O3 — CID 135760473

About 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (PubChem CID 135760473) has the molecular formula C20H14BrClN2O3 and a molecular weight of 445.70 g/mol. Its IUPAC name is 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
• PubChem CID: 135760473
• Molecular Formula: C20H14BrClN2O3
• Molecular Weight: 445.70 g/mol
• Exact Mass: 443.99
• IUPAC Name: 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
• SMILES: Oc1ccc(Cl)cc1C1=NN2C(C1)c1cc(Br)ccc1OC2c1ccco1
• InChI: InChI=1S/C20H14BrClN2O3/c21-11-3-6-18-14(8-11)16-10-15(13-9-12(22)4-5-17(13)25)23-24(16)20(27-18)19-2-1-7-26-19/h1-9,16,20,25H,10H2
• InChIKey: LDXBECMGKIJQKC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 58.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?

The IUPAC name of 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (CID 135760473) is 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

What is the SMILES notation for 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?

The canonical SMILES for 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is Oc1ccc(Cl)cc1C1=NN2C(C1)c1cc(Br)ccc1OC2c1ccco1.

What is the InChIKey of 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?

The InChIKey is LDXBECMGKIJQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O3/c21-11-3-6-18-14(8-11)16-10-15(13-9-12(22)4-5-17(13)25)23-24(16)20(27-18)19-2-1-7-26-19/h1-9,16,20,25H,10H2.

What are the key properties of 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?

2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol has a molecular weight of 445.70 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is sourced from PubChem (CID 135760473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).