4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane

C17H8AlBr2Cl3F2N6O2 — CID 167588302

About 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane

4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane (PubChem CID 167588302) has the molecular formula C17H8AlBr2Cl3F2N6O2 and a molecular weight of 659.44 g/mol. Its IUPAC name is 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane.

Molecular Properties

• Compound Name: 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane
• PubChem CID: 167588302
• Molecular Formula: C17H8AlBr2Cl3F2N6O2
• Molecular Weight: 659.44 g/mol
• Exact Mass: 655.79
• IUPAC Name: 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane
• SMILES: COc1cc(Br)c2c(C#N)cnn2c1F.Cl[Al](Cl)Cl.N#Cc1cnn2c(F)c(O)cc(Br)c12
• InChI: InChI=1S/C9H5BrFN3O.C8H3BrFN3O.Al.3ClH/c1-15-7-2-6(10)8-5(3-12)4-13-14(8)9(7)11;9-5-1-6(14)8(10)13-7(5)4(2-11)3-12-13;;;;/h2,4H,1H3;1,3,14H;;3*1H/q;;+3;;;/p-3
• InChIKey: IBYVFTNVVUXZJP-UHFFFAOYSA-K
• XLogP: 5.62
• TPSA: 111.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.44
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane?

The IUPAC name of 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane (CID 167588302) is 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane.

What is the SMILES notation for 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane?

The canonical SMILES for 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane is COc1cc(Br)c2c(C#N)cnn2c1F.Cl[Al](Cl)Cl.N#Cc1cnn2c(F)c(O)cc(Br)c12.

What is the InChIKey of 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane?

The InChIKey is IBYVFTNVVUXZJP-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H5BrFN3O.C8H3BrFN3O.Al.3ClH/c1-15-7-2-6(10)8-5(3-12)4-13-14(8)9(7)11;9-5-1-6(14)8(10)13-7(5)4(2-11)3-12-13;;;;/h2,4H,1H3;1,3,14H;;3*1H/q;;+3;;;/p-3.

What are the key properties of 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane?

4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane has a molecular weight of 659.44 g/mol, XLogP of 5.62, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane is sourced from PubChem (CID 167588302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).