(Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile

C18H23N3OSi — CID 156788555

IUPAC(Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile
SMILESCCn1nc(C)cc1/C(O)=C(/C#N)c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C18H23N3OSi/c1-6-21-17(11-13(2)20-21)18(22)16(12-19)14-7-9-15(10-8-14)23(3,4)5/h7-11,22H,6H2,1-5H3/b18-16+
InChIKeyIVWQAYUGROXTFR-FBMGVBCBSA-N
MW325.49 g/mol
LogP3.71
Rot. Bonds4

About (Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile

(Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile (PubChem CID 156788555) has the molecular formula C18H23N3OSi and a molecular weight of 325.49 g/mol. Its IUPAC name is (Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile
PubChem CID156788555
Molecular FormulaC18H23N3OSi
Molecular Weight325.49 g/mol
Exact Mass325.16
IUPAC Name(Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile
SMILESCCn1nc(C)cc1/C(O)=C(/C#N)c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C18H23N3OSi/c1-6-21-17(11-13(2)20-21)18(22)16(12-19)14-7-9-15(10-8-14)23(3,4)5/h7-11,22H,6H2,1-5H3/b18-16+
InChIKeyIVWQAYUGROXTFR-FBMGVBCBSA-N
XLogP3.71
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

[(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate
CID 175445318
[2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate
CID 175157014
[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate
CID 156788993
(E)-2-[2-(2,6-difluorophenyl)-1,3-oxazol-4-yl]-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile
CID 90185993
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
CID 155243907
[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] 2-(4-trimethylsilylphenyl)pentanoate
CID 156788998
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate
CID 155243769
[(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile (CID 156788555) is (Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile is CCn1nc(C)cc1/C(O)=C(/C#N)c1ccc([Si](C)(C)C)cc1.
What is the InChIKey of (Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile?
The InChIKey is IVWQAYUGROXTFR-FBMGVBCBSA-N. The full InChI is InChI=1S/C18H23N3OSi/c1-6-21-17(11-13(2)20-21)18(22)16(12-19)14-7-9-15(10-8-14)23(3,4)5/h7-11,22H,6H2,1-5H3/b18-16+.
What are the key properties of (Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile?
(Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile has a molecular weight of 325.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile is sourced from PubChem (CID 156788555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).