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

C12H13BrN4O2S — CID 155296316

IUPAC4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES[H]N=S(=O)(CC(C)(C)O)c1cc(Br)c2c(C#N)cnn2c1
InChIInChI=1S/C12H13BrN4O2S/c1-12(2,18)7-20(15,19)9-3-10(13)11-8(4-14)5-16-17(11)6-9/h3,5-6,15,18H,7H2,1-2H3
InChIKeyCMKQMSNNCLEJLI-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.15
Rot. Bonds3

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

4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155296316) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155296316
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC Name4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES[H]N=S(=O)(CC(C)(C)O)c1cc(Br)c2c(C#N)cnn2c1
InChIInChI=1S/C12H13BrN4O2S/c1-12(2,18)7-20(15,19)9-3-10(13)11-8(4-14)5-16-17(11)6-9/h3,5-6,15,18H,7H2,1-2H3
InChIKeyCMKQMSNNCLEJLI-UHFFFAOYSA-N
XLogP2.15
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-Fluoro-3-pyridinyl)-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155296142
4-Bromo-6-(2-hydroxy-2-methylpropyl)sulfinylpyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155296201
4-Bromo-6-ethylsulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155296353
4-Bromo-6-(2-methylsulfonylethyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155296355
4-Bromo-6-(2-hydroxy-2-methylpropyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155296386
4-Bromo-6-ethylsulfinylpyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155300980
4-Bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155301028
4-Bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155301116
4-Bromo-6-(2-methylpropylsulfanyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155301187
4-Bromo-6-(2-methylsulfanylethyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155301227
4-Bromo-6-(ethylsulfonimidoyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 162767285
4-(Methylidene-lambda3-bromanyl)-6-(2-methylsulfonylethyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 163506681

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155296316) is 4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is [H]N=S(=O)(CC(C)(C)O)c1cc(Br)c2c(C#N)cnn2c1.
What is the InChIKey of 4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is CMKQMSNNCLEJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c1-12(2,18)7-20(15,19)9-3-10(13)11-8(4-14)5-16-17(11)6-9/h3,5-6,15,18H,7H2,1-2H3.
What are the key properties of 4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 357.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155296316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).