4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C12H10BrN3OS — CID 155301023

IUPAC4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1cnn2cc(OCC3CSC3)cc(Br)c12
InChIInChI=1S/C12H10BrN3OS/c13-11-1-10(17-5-8-6-18-7-8)4-16-12(11)9(2-14)3-15-16/h1,3-4,8H,5-7H2
InChIKeyZKJGRDBYWGSRRZ-UHFFFAOYSA-N
MW324.20 g/mol
LogP2.71
Rot. Bonds3

About 4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155301023) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155301023
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1cnn2cc(OCC3CSC3)cc(Br)c12
InChIInChI=1S/C12H10BrN3OS/c13-11-1-10(17-5-8-6-18-7-8)4-16-12(11)9(2-14)3-15-16/h1,3-4,8H,5-7H2
InChIKeyZKJGRDBYWGSRRZ-UHFFFAOYSA-N
XLogP2.71
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155301023) is 4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is N#Cc1cnn2cc(OCC3CSC3)cc(Br)c12.
What is the InChIKey of 4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is ZKJGRDBYWGSRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c13-11-1-10(17-5-8-6-18-7-8)4-16-12(11)9(2-14)3-15-16/h1,3-4,8H,5-7H2.
What are the key properties of 4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 324.20 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155301023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).