3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

C24H43N3O4Si2 — CID 66603047

IUPAC3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC=C(OCCCC)c1cn(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C24H43N3O4Si2/c1-9-10-11-31-20(2)21-17-26(18-29-12-14-32(3,4)5)22-16-25-27(24(28)23(21)22)19-30-13-15-33(6,7)8/h16-17H,2,9-15,18-19H2,1,3-8H3
InChIKeyGMJQSXJFFVTUJZ-UHFFFAOYSA-N
MW493.80 g/mol
LogP5.61
Rot. Bonds15

About 3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66603047) has the molecular formula C24H43N3O4Si2 and a molecular weight of 493.80 g/mol. Its IUPAC name is 3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66603047
Molecular FormulaC24H43N3O4Si2
Molecular Weight493.80 g/mol
Exact Mass493.28
IUPAC Name3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC=C(OCCCC)c1cn(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C24H43N3O4Si2/c1-9-10-11-31-20(2)21-17-26(18-29-12-14-32(3,4)5)22-16-25-27(24(28)23(21)22)19-30-13-15-33(6,7)8/h16-17H,2,9-15,18-19H2,1,3-8H3
InChIKeyGMJQSXJFFVTUJZ-UHFFFAOYSA-N
XLogP5.61
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.80
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate
CID 165392709
3-[(2-hydroxyphenyl)methyl]-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66612378
3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602918
ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate
CID 165392685
2-benzyl-3-hydroxy-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602800
2-(butoxymethyl)-4,5-dichloropyridazin-3-one
CID 70995502
4-bromo-5-(2-hydroxyethoxy)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 152639581
2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602614
3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602971
2-[(5-fluoro-4-tributylstannylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 175449028
(E)-3-[2-[4-oxo-5-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyridazin-1-yl]ethoxy]prop-2-enoic acid
CID 174186320
4-[4-methyl-3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-5-yl]piperazine-1-carboxylic acid
CID 175071598

Frequently Asked Questions

What is the IUPAC name of 3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66603047) is 3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is C=C(OCCCC)c1cn(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12.
What is the InChIKey of 3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is GMJQSXJFFVTUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O4Si2/c1-9-10-11-31-20(2)21-17-26(18-29-12-14-32(3,4)5)22-16-25-27(24(28)23(21)22)19-30-13-15-33(6,7)8/h16-17H,2,9-15,18-19H2,1,3-8H3.
What are the key properties of 3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 493.80 g/mol, XLogP of 5.61, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66603047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).