2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate

C23H27N3O4SSi — CID 69309249

IUPAC2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(C(=O)OCC[Si](C)(C)C)nn12
InChIInChI=1S/C23H27N3O4SSi/c1-6-18-10-11-19-20(17-9-7-8-16(14-17)15-24)22(31(2,28)29)21(25-26(18)19)23(27)30-12-13-32(3,4)5/h7-11,14H,6,12-13H2,1-5H3
InChIKeyZMCQKTSHUQYXST-UHFFFAOYSA-N
MW469.64 g/mol
LogP4.33
Rot. Bonds7

About 2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate

2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate (PubChem CID 69309249) has the molecular formula C23H27N3O4SSi and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate
PubChem CID69309249
Molecular FormulaC23H27N3O4SSi
Molecular Weight469.64 g/mol
Exact Mass469.15
IUPAC Name2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(C(=O)OCC[Si](C)(C)C)nn12
InChIInChI=1S/C23H27N3O4SSi/c1-6-18-10-11-19-20(17-9-7-8-16(14-17)15-24)22(31(2,28)29)21(25-26(18)19)23(27)30-12-13-32(3,4)5/h7-11,14H,6,12-13H2,1-5H3
InChIKeyZMCQKTSHUQYXST-UHFFFAOYSA-N
XLogP4.33
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate (CID 69309249) is 2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate is CCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(C(=O)OCC[Si](C)(C)C)nn12.
What is the InChIKey of 2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is ZMCQKTSHUQYXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4SSi/c1-6-18-10-11-19-20(17-9-7-8-16(14-17)15-24)22(31(2,28)29)21(25-26(18)19)23(27)30-12-13-32(3,4)5/h7-11,14H,6,12-13H2,1-5H3.
What are the key properties of 2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate?
2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 469.64 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 69309249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).