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

C18H26F3N3O4Si — CID 165392685

IUPACethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate
SMILESCCOC(=O)C(C)n1cc(C(F)(F)F)c2c(=O)n(COCC[Si](C)(C)C)ncc21
InChIInChI=1S/C18H26F3N3O4Si/c1-6-28-17(26)12(2)23-10-13(18(19,20)21)15-14(23)9-22-24(16(15)25)11-27-7-8-29(3,4)5/h9-10,12H,6-8,11H2,1-5H3
InChIKeyCEZUCCFHAXEIJM-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.65
Rot. Bonds8

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

ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate (PubChem CID 165392685) has the molecular formula C18H26F3N3O4Si and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate
PubChem CID165392685
Molecular FormulaC18H26F3N3O4Si
Molecular Weight433.50 g/mol
Exact Mass433.16
IUPAC Nameethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate
SMILESCCOC(=O)C(C)n1cc(C(F)(F)F)c2c(=O)n(COCC[Si](C)(C)C)ncc21
InChIInChI=1S/C18H26F3N3O4Si/c1-6-28-17(26)12(2)23-10-13(18(19,20)21)15-14(23)9-22-24(16(15)25)11-27-7-8-29(3,4)5/h9-10,12H,6-8,11H2,1-5H3
InChIKeyCEZUCCFHAXEIJM-UHFFFAOYSA-N
XLogP3.65
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.65
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-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate
CID 165392709
3-(1-butoxyethenyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66603047
5-deuterio-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 175932254
2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid
CID 164854732
ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate
CID 175394482
3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602918
methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate
CID 153446858
5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 151148174
6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
CID 175531251
3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid
CID 150330028
5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 151432991
ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
CID 167334496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate (CID 165392685) is ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate is CCOC(=O)C(C)n1cc(C(F)(F)F)c2c(=O)n(COCC[Si](C)(C)C)ncc21.
What is the InChIKey of ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate?
The InChIKey is CEZUCCFHAXEIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O4Si/c1-6-28-17(26)12(2)23-10-13(18(19,20)21)15-14(23)9-22-24(16(15)25)11-27-7-8-29(3,4)5/h9-10,12H,6-8,11H2,1-5H3.
What are the key properties of ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate?
ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate has a molecular weight of 433.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate is sourced from PubChem (CID 165392685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).