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

C12H12BrN3O2S — CID 155296255

IUPAC4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1cnn2cc(OCC(S)CCO)cc(Br)c12
InChIInChI=1S/C12H12BrN3O2S/c13-11-3-9(18-7-10(19)1-2-17)6-16-12(11)8(4-14)5-15-16/h3,5-6,10,17,19H,1-2,7H2
InChIKeyBSZIMEHOPYEOJV-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.03
Rot. Bonds5

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

4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155296255) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155296255
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1cnn2cc(OCC(S)CCO)cc(Br)c12
InChIInChI=1S/C12H12BrN3O2S/c13-11-3-9(18-7-10(19)1-2-17)6-16-12(11)8(4-14)5-15-16/h3,5-6,10,17,19H,1-2,7H2
InChIKeyBSZIMEHOPYEOJV-UHFFFAOYSA-N
XLogP2.03
TPSA70.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155296255) is 4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is N#Cc1cnn2cc(OCC(S)CCO)cc(Br)c12.
What is the InChIKey of 4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is BSZIMEHOPYEOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c13-11-3-9(18-7-10(19)1-2-17)6-16-12(11)8(4-14)5-15-16/h3,5-6,10,17,19H,1-2,7H2.
What are the key properties of 4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 342.22 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155296255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).