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

C23H31N3O2Si — CID 156788998

IUPAC[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate
SMILESCCCC(C(=O)O/C(=C/C#N)c1cc(C)nn1CC)c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C23H31N3O2Si/c1-7-9-20(18-10-12-19(13-11-18)29(4,5)6)23(27)28-22(14-15-24)21-16-17(3)25-26(21)8-2/h10-14,16,20H,7-9H2,1-6H3/b22-14+
InChIKeyPELCHMYHGIVNCG-HYARGMPZSA-N
MW409.61 g/mol
LogP4.75
Rot. Bonds8

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

[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate (PubChem CID 156788998) has the molecular formula C23H31N3O2Si and a molecular weight of 409.61 g/mol. Its IUPAC name is [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate.

Molecular Properties

Compound Name[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate
PubChem CID156788998
Molecular FormulaC23H31N3O2Si
Molecular Weight409.61 g/mol
Exact Mass409.22
IUPAC Name[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate
SMILESCCCC(C(=O)O/C(=C/C#N)c1cc(C)nn1CC)c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C23H31N3O2Si/c1-7-9-20(18-10-12-19(13-11-18)29(4,5)6)23(27)28-22(14-15-24)21-16-17(3)25-26(21)8-2/h10-14,16,20H,7-9H2,1-6H3/b22-14+
InChIKeyPELCHMYHGIVNCG-HYARGMPZSA-N
XLogP4.75
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.61
LogP ≤ 54.75
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)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate?
The IUPAC name of [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate (CID 156788998) is [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate.
What is the SMILES notation for [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate?
The canonical SMILES for [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate is CCCC(C(=O)O/C(=C/C#N)c1cc(C)nn1CC)c1ccc([Si](C)(C)C)cc1.
What is the InChIKey of [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate?
The InChIKey is PELCHMYHGIVNCG-HYARGMPZSA-N. The full InChI is InChI=1S/C23H31N3O2Si/c1-7-9-20(18-10-12-19(13-11-18)29(4,5)6)23(27)28-22(14-15-24)21-16-17(3)25-26(21)8-2/h10-14,16,20H,7-9H2,1-6H3/b22-14+.
What are the key properties of [(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate?
[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate has a molecular weight of 409.61 g/mol, XLogP of 4.75, 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)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate is sourced from PubChem (CID 156788998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).