4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C13H12BrN3OS — CID 155301028

IUPAC4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1cnn2cc(CCC3CS(=O)C3)cc(Br)c12
InChIInChI=1S/C13H12BrN3OS/c14-12-3-9(1-2-10-7-19(18)8-10)6-17-13(12)11(4-15)5-16-17/h3,5-6,10H,1-2,7-8H2
InChIKeyROBHKPKTESHWKZ-UHFFFAOYSA-N
MW338.23 g/mol
LogP2.28
Rot. Bonds3

About 4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155301028) has the molecular formula C13H12BrN3OS and a molecular weight of 338.23 g/mol. Its IUPAC name is 4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155301028
Molecular FormulaC13H12BrN3OS
Molecular Weight338.23 g/mol
Exact Mass336.99
IUPAC Name4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1cnn2cc(CCC3CS(=O)C3)cc(Br)c12
InChIInChI=1S/C13H12BrN3OS/c14-12-3-9(1-2-10-7-19(18)8-10)6-17-13(12)11(4-15)5-16-17/h3,5-6,10H,1-2,7-8H2
InChIKeyROBHKPKTESHWKZ-UHFFFAOYSA-N
XLogP2.28
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155301028) is 4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is N#Cc1cnn2cc(CCC3CS(=O)C3)cc(Br)c12.
What is the InChIKey of 4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is ROBHKPKTESHWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3OS/c14-12-3-9(1-2-10-7-19(18)8-10)6-17-13(12)11(4-15)5-16-17/h3,5-6,10H,1-2,7-8H2.
What are the key properties of 4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 338.23 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[2-(1-oxothietan-3-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155301028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).