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

C22H22Br2N6O3S2 — CID 167683510

IUPAC4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol
SMILESCSCCO.CSCCOc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12
InChIInChI=1S/C11H10BrN3OS.C8H4BrN3O.C3H8OS/c1-17-3-2-16-9-4-10(12)11-8(5-13)6-14-15(11)7-9;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-5-3-2-4/h4,6-7H,2-3H2,1H3;1,3-4,13H;4H,2-3H2,1H3
InChIKeyVWNABYJQEMVIHX-UHFFFAOYSA-N
MW642.40 g/mol
LogP4.73
Rot. Bonds6

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

4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol (PubChem CID 167683510) has the molecular formula C22H22Br2N6O3S2 and a molecular weight of 642.40 g/mol. Its IUPAC name is 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol.

Molecular Properties

Compound Name4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol
PubChem CID167683510
Molecular FormulaC22H22Br2N6O3S2
Molecular Weight642.40 g/mol
Exact Mass639.96
IUPAC Name4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol
SMILESCSCCO.CSCCOc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12
InChIInChI=1S/C11H10BrN3OS.C8H4BrN3O.C3H8OS/c1-17-3-2-16-9-4-10(12)11-8(5-13)6-14-15(11)7-9;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-5-3-2-4/h4,6-7H,2-3H2,1H3;1,3-4,13H;4H,2-3H2,1H3
InChIKeyVWNABYJQEMVIHX-UHFFFAOYSA-N
XLogP4.73
TPSA131.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol?
The IUPAC name of 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol (CID 167683510) is 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol.
What is the SMILES notation for 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol?
The canonical SMILES for 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol is CSCCO.CSCCOc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12.
What is the InChIKey of 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol?
The InChIKey is VWNABYJQEMVIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS.C8H4BrN3O.C3H8OS/c1-17-3-2-16-9-4-10(12)11-8(5-13)6-14-15(11)7-9;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-5-3-2-4/h4,6-7H,2-3H2,1H3;1,3-4,13H;4H,2-3H2,1H3.
What are the key properties of 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol?
4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol has a molecular weight of 642.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylsulfanylethanol is sourced from PubChem (CID 167683510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).