ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate

C16H24BrN3O4Si — CID 165392709

IUPACethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Br)c2c(=O)n(COCC[Si](C)(C)C)ncc21
InChIInChI=1S/C16H24BrN3O4Si/c1-5-24-14(21)10-19-9-12(17)15-13(19)8-18-20(16(15)22)11-23-6-7-25(2,3)4/h8-9H,5-7,10-11H2,1-4H3
InChIKeyNREIMTNHYPLMMG-UHFFFAOYSA-N
MW430.38 g/mol
LogP2.84
Rot. Bonds8

About ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate

ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate (PubChem CID 165392709) has the molecular formula C16H24BrN3O4Si and a molecular weight of 430.38 g/mol. Its IUPAC name is ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate
PubChem CID165392709
Molecular FormulaC16H24BrN3O4Si
Molecular Weight430.38 g/mol
Exact Mass429.07
IUPAC Nameethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Br)c2c(=O)n(COCC[Si](C)(C)C)ncc21
InChIInChI=1S/C16H24BrN3O4Si/c1-5-24-14(21)10-19-9-12(17)15-13(19)8-18-20(16(15)22)11-23-6-7-25(2,3)4/h8-9H,5-7,10-11H2,1-4H3
InChIKeyNREIMTNHYPLMMG-UHFFFAOYSA-N
XLogP2.84
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate
CID 165392685
3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66603047
3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602918
ethyl 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate
CID 140834477
4-bromo-5-(2-hydroxyethoxy)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 152639581
3-[(2-hydroxyphenyl)methyl]-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66612378
5-bromo-1-(2-trimethylsilylethoxymethyl)indazole-6-carboxylic acid
CID 153498713
2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602614
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
4-bromo-3-methyl-1-(2-trimethylsilylethoxymethyl)indole-7-carboxamide
CID 131747440
3-benzyl-2-bromo-1-(phenylmethoxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602971
4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
CID 166524443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate (CID 165392709) is ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate is CCOC(=O)Cn1cc(Br)c2c(=O)n(COCC[Si](C)(C)C)ncc21.
What is the InChIKey of ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate?
The InChIKey is NREIMTNHYPLMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O4Si/c1-5-24-14(21)10-19-9-12(17)15-13(19)8-18-20(16(15)22)11-23-6-7-25(2,3)4/h8-9H,5-7,10-11H2,1-4H3.
What are the key properties of ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate?
ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate has a molecular weight of 430.38 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate is sourced from PubChem (CID 165392709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).