1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone

C14H19ClIN3O2Si — CID 157393930

IUPAC1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone
SMILESCC(=O)c1nc2c(I)cn(COCC[Si](C)(C)C)c2nc1Cl
InChIInChI=1S/C14H19ClIN3O2Si/c1-9(20)11-13(15)18-14-12(17-11)10(16)7-19(14)8-21-5-6-22(2,3)4/h7H,5-6,8H2,1-4H3
InChIKeyZTGDLSWYNUJAJW-UHFFFAOYSA-N
MW451.77 g/mol
LogP4.20
Rot. Bonds6

About 1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone

1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone (PubChem CID 157393930) has the molecular formula C14H19ClIN3O2Si and a molecular weight of 451.77 g/mol. Its IUPAC name is 1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone
PubChem CID157393930
Molecular FormulaC14H19ClIN3O2Si
Molecular Weight451.77 g/mol
Exact Mass451.00
IUPAC Name1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone
SMILESCC(=O)c1nc2c(I)cn(COCC[Si](C)(C)C)c2nc1Cl
InChIInChI=1S/C14H19ClIN3O2Si/c1-9(20)11-13(15)18-14-12(17-11)10(16)7-19(14)8-21-5-6-22(2,3)4/h7H,5-6,8H2,1-4H3
InChIKeyZTGDLSWYNUJAJW-UHFFFAOYSA-N
XLogP4.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.77
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-2-carboxylate
CID 142755280
2-[(3-chloro-7-iodopyrrolo[2,3-b]pyrazin-5-yl)methoxy]ethyl-trimethylsilane
CID 155673212
2-[(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 86679621
2-[(4-chloro-5-iodo-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 86706959
2-[(3-chloro-5-iodopyrrolo[2,3-c]pyridazin-7-yl)methoxy]ethyl-trimethylsilane
CID 170546086
methyl 3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-6-carboxylate
CID 162383246
2-chloro-5-iodo-7-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-[(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 167542684
2-[(2-butyl-4-chloro-7-iodopyrrolo[3,2-d]pyrimidin-5-yl)methoxy]ethyl-trimethylsilane
CID 140692585
5-iodo-2,3-dimethyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 167537057
2-[[2-chloro-5-iodo-4-(1-methylcyclobutyl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 86726484
2-[[3-chloro-7-(4-chloro-2-methylindazol-5-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane;2-[(3-chloro-7-iodopyrrolo[2,3-b]pyrazin-5-yl)methoxy]ethyl-trimethylsilane
CID 167589284
2-[(2-chloro-4-cyclopentyloxy-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 86726423

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone?
The IUPAC name of 1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone (CID 157393930) is 1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone is CC(=O)c1nc2c(I)cn(COCC[Si](C)(C)C)c2nc1Cl.
What is the InChIKey of 1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone?
The InChIKey is ZTGDLSWYNUJAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClIN3O2Si/c1-9(20)11-13(15)18-14-12(17-11)10(16)7-19(14)8-21-5-6-22(2,3)4/h7H,5-6,8H2,1-4H3.
What are the key properties of 1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone?
1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone has a molecular weight of 451.77 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-7-iodo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]ethanone is sourced from PubChem (CID 157393930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).