4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile

C12H12BrN3OS — CID 155296386

IUPAC4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCC(C)(O)CSc1cc(Br)c2c(C#N)cnn2c1
InChIInChI=1S/C12H12BrN3OS/c1-12(2,17)7-18-9-3-10(13)11-8(4-14)5-15-16(11)6-9/h3,5-6,17H,7H2,1-2H3
InChIKeyCWZQILBMARHBKG-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.83
Rot. Bonds3

About 4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile

4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155296386) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155296386
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCC(C)(O)CSc1cc(Br)c2c(C#N)cnn2c1
InChIInChI=1S/C12H12BrN3OS/c1-12(2,17)7-18-9-3-10(13)11-8(4-14)5-15-16(11)6-9/h3,5-6,17H,7H2,1-2H3
InChIKeyCWZQILBMARHBKG-UHFFFAOYSA-N
XLogP2.83
TPSA61.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155296386) is 4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile is CC(C)(O)CSc1cc(Br)c2c(C#N)cnn2c1.
What is the InChIKey of 4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is CWZQILBMARHBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-12(2,17)7-18-9-3-10(13)11-8(4-14)5-15-16(11)6-9/h3,5-6,17H,7H2,1-2H3.
What are the key properties of 4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile?
4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 326.22 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155296386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).