4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C12H11BrFN3O2 — CID 155296304

IUPAC4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCC(C)(O)COc1cc(Br)c2c(C#N)cnn2c1F
InChIInChI=1S/C12H11BrFN3O2/c1-12(2,18)6-19-9-3-8(13)10-7(4-15)5-16-17(10)11(9)14/h3,5,18H,6H2,1-2H3
InChIKeyOOYWYPURFBWOQQ-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.26
Rot. Bonds3

About 4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155296304) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is 4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155296304
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Name4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCC(C)(O)COc1cc(Br)c2c(C#N)cnn2c1F
InChIInChI=1S/C12H11BrFN3O2/c1-12(2,18)6-19-9-3-8(13)10-7(4-15)5-16-17(10)11(9)14/h3,5,18H,6H2,1-2H3
InChIKeyOOYWYPURFBWOQQ-UHFFFAOYSA-N
XLogP2.26
TPSA70.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155296304) is 4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is CC(C)(O)COc1cc(Br)c2c(C#N)cnn2c1F.
What is the InChIKey of 4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is OOYWYPURFBWOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-12(2,18)6-19-9-3-8(13)10-7(4-15)5-16-17(10)11(9)14/h3,5,18H,6H2,1-2H3.
What are the key properties of 4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 328.14 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155296304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).