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

C24H33N3O2Si — CID 156788993

IUPAC[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)O/C(=C(/C#N)c1ccc([Si](C)(C)C)cc1)c1cc(C)nn1CC
InChIInChI=1S/C24H33N3O2Si/c1-8-18(9-2)24(28)29-23(22-15-17(4)26-27(22)10-3)21(16-25)19-11-13-20(14-12-19)30(5,6)7/h11-15,18H,8-10H2,1-7H3/b23-21-
InChIKeyBUAAAPJNHXWDGY-LNVKXUELSA-N
MW423.63 g/mol
LogP5.13
Rot. Bonds8

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

[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate (PubChem CID 156788993) has the molecular formula C24H33N3O2Si and a molecular weight of 423.63 g/mol. Its IUPAC name is [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate
PubChem CID156788993
Molecular FormulaC24H33N3O2Si
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC Name[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)O/C(=C(/C#N)c1ccc([Si](C)(C)C)cc1)c1cc(C)nn1CC
InChIInChI=1S/C24H33N3O2Si/c1-8-18(9-2)24(28)29-23(22-15-17(4)26-27(22)10-3)21(16-25)19-11-13-20(14-12-19)30(5,6)7/h11-15,18H,8-10H2,1-7H3/b23-21-
InChIKeyBUAAAPJNHXWDGY-LNVKXUELSA-N
XLogP5.13
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate?
The IUPAC name of [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate (CID 156788993) is [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate.
What is the SMILES notation for [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate?
The canonical SMILES for [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate is CCC(CC)C(=O)O/C(=C(/C#N)c1ccc([Si](C)(C)C)cc1)c1cc(C)nn1CC.
What is the InChIKey of [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate?
The InChIKey is BUAAAPJNHXWDGY-LNVKXUELSA-N. The full InChI is InChI=1S/C24H33N3O2Si/c1-8-18(9-2)24(28)29-23(22-15-17(4)26-27(22)10-3)21(16-25)19-11-13-20(14-12-19)30(5,6)7/h11-15,18H,8-10H2,1-7H3/b23-21-.
What are the key properties of [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate?
[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate has a molecular weight of 423.63 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate is sourced from PubChem (CID 156788993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).