2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane

C22H22Br4N6O2 — CID 159040512

About 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane

2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane (PubChem CID 159040512) has the molecular formula C22H22Br4N6O2 and a molecular weight of 722.07 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane.

Molecular Properties

• Compound Name: 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane
• PubChem CID: 159040512
• Molecular Formula: C22H22Br4N6O2
• Molecular Weight: 722.07 g/mol
• Exact Mass: 717.85
• IUPAC Name: 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane
• SMILES: BrCCCBr.Brc1cncc(-c2cc3n(n2)CCCO3)c1.O=c1cc(-c2cncc(Br)c2)[nH][nH]1
• InChI: InChI=1S/C11H10BrN3O.C8H6BrN3O.C3H6Br2/c12-9-4-8(6-13-7-9)10-5-11-15(14-10)2-1-3-16-11;9-6-1-5(3-10-4-6)7-2-8(13)12-11-7;4-2-1-3-5/h4-7H,1-3H2;1-4H,(H2,11,12,13);1-3H2
• InChIKey: JVZMHZXLKYGTQZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 101.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.07
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane?

The IUPAC name of 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane (CID 159040512) is 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane.

What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane?

The canonical SMILES for 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane is BrCCCBr.Brc1cncc(-c2cc3n(n2)CCCO3)c1.O=c1cc(-c2cncc(Br)c2)[nH][nH]1.

What is the InChIKey of 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane?

The InChIKey is JVZMHZXLKYGTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O.C8H6BrN3O.C3H6Br2/c12-9-4-8(6-13-7-9)10-5-11-15(14-10)2-1-3-16-11;9-6-1-5(3-10-4-6)7-2-8(13)12-11-7;4-2-1-3-5/h4-7H,1-3H2;1-4H,(H2,11,12,13);1-3H2.

What are the key properties of 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane?

2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane has a molecular weight of 722.07 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-3-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;5-(5-bromo-3-pyridinyl)-1,2-dihydropyrazol-3-one;1,3-dibromopropane is sourced from PubChem (CID 159040512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).