7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H17Br2N3O — CID 3821494

About 7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3821494) has the molecular formula C22H17Br2N3O and a molecular weight of 499.21 g/mol. Its IUPAC name is 7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 3821494
• Molecular Formula: C22H17Br2N3O
• Molecular Weight: 499.21 g/mol
• Exact Mass: 496.97
• IUPAC Name: 7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Cc1ccc(C2=NN3C(C2)c2cc(Br)cc(Br)c2OC3c2ccncc2)cc1
• InChI: InChI=1S/C22H17Br2N3O/c1-13-2-4-14(5-3-13)19-12-20-17-10-16(23)11-18(24)21(17)28-22(27(20)26-19)15-6-8-25-9-7-15/h2-11,20,22H,12H2,1H3
• InChIKey: NBBMDZCTBXEDIO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 37.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.21
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3821494) is 7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for 7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3C(C2)c2cc(Br)cc(Br)c2OC3c2ccncc2)cc1.

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

The InChIKey is NBBMDZCTBXEDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2N3O/c1-13-2-4-14(5-3-13)19-12-20-17-10-16(23)11-18(24)21(17)28-22(27(20)26-19)15-6-8-25-9-7-15/h2-11,20,22H,12H2,1H3.

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

7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 499.21 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3821494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).