7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H22Br2N2O — CID 3850861

About 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3850861) has the molecular formula C25H22Br2N2O and a molecular weight of 526.27 g/mol. Its IUPAC name is 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 3850861
• Molecular Formula: C25H22Br2N2O
• Molecular Weight: 526.27 g/mol
• Exact Mass: 524.01
• IUPAC Name: 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CC(C)c1ccc(C2Oc3c(Br)cc(Br)cc3C3CC(c4ccccc4)=NN32)cc1
• InChI: InChI=1S/C25H22Br2N2O/c1-15(2)16-8-10-18(11-9-16)25-29-23(14-22(28-29)17-6-4-3-5-7-17)20-12-19(26)13-21(27)24(20)30-25/h3-13,15,23,25H,14H2,1-2H3
• InChIKey: QSBPYZMZTFBPLP-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.27
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3850861) is 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)c1ccc(C2Oc3c(Br)cc(Br)cc3C3CC(c4ccccc4)=NN32)cc1.

What is the InChIKey of 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is QSBPYZMZTFBPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2N2O/c1-15(2)16-8-10-18(11-9-16)25-29-23(14-22(28-29)17-6-4-3-5-7-17)20-12-19(26)13-21(27)24(20)30-25/h3-13,15,23,25H,14H2,1-2H3.

What are the key properties of 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 526.27 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3850861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).