[(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate

C20H27N3O3SSi — CID 175445318

IUPAC[(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate
SMILESCCn1nc(C)cc1/C(OS(=O)(=O)CC)=C(/C#N)c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C20H27N3O3SSi/c1-7-23-19(13-15(3)22-23)20(26-27(24,25)8-2)18(14-21)16-9-11-17(12-10-16)28(4,5)6/h9-13H,7-8H2,1-6H3/b20-18+
InChIKeySDCILXNIIOOBHR-CZIZESTLSA-N
MW417.61 g/mol
LogP3.51
Rot. Bonds7

About [(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate

[(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate (PubChem CID 175445318) has the molecular formula C20H27N3O3SSi and a molecular weight of 417.61 g/mol. Its IUPAC name is [(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate
PubChem CID175445318
Molecular FormulaC20H27N3O3SSi
Molecular Weight417.61 g/mol
Exact Mass417.15
IUPAC Name[(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate
SMILESCCn1nc(C)cc1/C(OS(=O)(=O)CC)=C(/C#N)c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C20H27N3O3SSi/c1-7-23-19(13-15(3)22-23)20(26-27(24,25)8-2)18(14-21)16-9-11-17(12-10-16)28(4,5)6/h9-13H,7-8H2,1-6H3/b20-18+
InChIKeySDCILXNIIOOBHR-CZIZESTLSA-N
XLogP3.51
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.61
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate
CID 175157014
(Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile
CID 156788555
[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate
CID 156788993
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate
CID 155243769
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
CID 155243907
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2-dimethylbutanoate
CID 155243794
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
CID 155243357
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate
CID 155243954
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate
CID 155243952
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate
CID 139236850
[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate
CID 156788998
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)-methylamino]acetate
CID 62733450

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate?
The IUPAC name of [(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate (CID 175445318) is [(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate.
What is the SMILES notation for [(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate?
The canonical SMILES for [(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate is CCn1nc(C)cc1/C(OS(=O)(=O)CC)=C(/C#N)c1ccc([Si](C)(C)C)cc1.
What is the InChIKey of [(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate?
The InChIKey is SDCILXNIIOOBHR-CZIZESTLSA-N. The full InChI is InChI=1S/C20H27N3O3SSi/c1-7-23-19(13-15(3)22-23)20(26-27(24,25)8-2)18(14-21)16-9-11-17(12-10-16)28(4,5)6/h9-13H,7-8H2,1-6H3/b20-18+.
What are the key properties of [(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate?
[(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate has a molecular weight of 417.61 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate is sourced from PubChem (CID 175445318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).