4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C22H20Br2N6O3S2 — CID 167558481

IUPAC4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)CCOc1cc(Br)c2c(C#N)cnn2c1.CSCCOc1cc(Br)c2c(C#N)cnn2c1
InChIInChI=1S/C11H10BrN3O2S.C11H10BrN3OS/c1-18(16)3-2-17-9-4-10(12)11-8(5-13)6-14-15(11)7-9;1-17-3-2-16-9-4-10(12)11-8(5-13)6-14-15(11)7-9/h4,6-7H,2-3H2,1H3;4,6-7H,2-3H2,1H3
InChIKeyDICNHXOESUZBRC-UHFFFAOYSA-N
MW640.38 g/mol
LogP4.44
Rot. Bonds8

About 4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167558481) has the molecular formula C22H20Br2N6O3S2 and a molecular weight of 640.38 g/mol. Its IUPAC name is 4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID167558481
Molecular FormulaC22H20Br2N6O3S2
Molecular Weight640.38 g/mol
Exact Mass637.94
IUPAC Name4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)CCOc1cc(Br)c2c(C#N)cnn2c1.CSCCOc1cc(Br)c2c(C#N)cnn2c1
InChIInChI=1S/C11H10BrN3O2S.C11H10BrN3OS/c1-18(16)3-2-17-9-4-10(12)11-8(5-13)6-14-15(11)7-9;1-17-3-2-16-9-4-10(12)11-8(5-13)6-14-15(11)7-9/h4,6-7H,2-3H2,1H3;4,6-7H,2-3H2,1H3
InChIKeyDICNHXOESUZBRC-UHFFFAOYSA-N
XLogP4.44
TPSA117.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167558481) is 4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is CS(=O)CCOc1cc(Br)c2c(C#N)cnn2c1.CSCCOc1cc(Br)c2c(C#N)cnn2c1.
What is the InChIKey of 4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is DICNHXOESUZBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S.C11H10BrN3OS/c1-18(16)3-2-17-9-4-10(12)11-8(5-13)6-14-15(11)7-9;1-17-3-2-16-9-4-10(12)11-8(5-13)6-14-15(11)7-9/h4,6-7H,2-3H2,1H3;4,6-7H,2-3H2,1H3.
What are the key properties of 4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 640.38 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167558481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).