4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane

C20H17Br2IN6O2 — CID 165000378

IUPAC4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane
SMILESCCI.CCOc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12
InChIInChI=1S/C10H8BrN3O.C8H4BrN3O.C2H5I/c1-2-15-8-3-9(11)10-7(4-12)5-13-14(10)6-8;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-2-3/h3,5-6H,2H2,1H3;1,3-4,13H;2H2,1H3
InChIKeyIEBAYKLGIZIYCI-UHFFFAOYSA-N
MW660.11 g/mol
LogP5.48
Rot. Bonds2

About 4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane

4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane (PubChem CID 165000378) has the molecular formula C20H17Br2IN6O2 and a molecular weight of 660.11 g/mol. Its IUPAC name is 4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane.

Molecular Properties

Compound Name4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane
PubChem CID165000378
Molecular FormulaC20H17Br2IN6O2
Molecular Weight660.11 g/mol
Exact Mass657.88
IUPAC Name4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane
SMILESCCI.CCOc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12
InChIInChI=1S/C10H8BrN3O.C8H4BrN3O.C2H5I/c1-2-15-8-3-9(11)10-7(4-12)5-13-14(10)6-8;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-2-3/h3,5-6H,2H2,1H3;1,3-4,13H;2H2,1H3
InChIKeyIEBAYKLGIZIYCI-UHFFFAOYSA-N
XLogP5.48
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.11
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 86346373
4-Bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134434438
4-Bromo-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134435502
Tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate
CID 134436059
4-Bromo-6-(2-fluoroethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 156894931
4-Bromo-6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 156894996
4-Bromo-6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 156895046
4-Bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 163772006
4-Bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 167568762
6-Bromo-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 169267397
6-Bromo-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 169267527
6-Bromo-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 169267664

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane?
The IUPAC name of 4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane (CID 165000378) is 4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane.
What is the SMILES notation for 4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane?
The canonical SMILES for 4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane is CCI.CCOc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12.
What is the InChIKey of 4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane?
The InChIKey is IEBAYKLGIZIYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O.C8H4BrN3O.C2H5I/c1-2-15-8-3-9(11)10-7(4-12)5-13-14(10)6-8;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-2-3/h3,5-6H,2H2,1H3;1,3-4,13H;2H2,1H3.
What are the key properties of 4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane?
4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane has a molecular weight of 660.11 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane is sourced from PubChem (CID 165000378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).