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

C19H25N3O3SSi — CID 175157014

IUPAC[2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate
SMILESCCn1nc(C)cc1C(OS(C)(=O)=O)=C(C#N)c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C19H25N3O3SSi/c1-7-22-18(12-14(2)21-22)19(25-26(3,23)24)17(13-20)15-8-10-16(11-9-15)27(4,5)6/h8-12H,7H2,1-6H3
InChIKeyWQPFVWLGOVZFAF-UHFFFAOYSA-N
MW403.58 g/mol
LogP3.12
Rot. Bonds6

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

[2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate (PubChem CID 175157014) has the molecular formula C19H25N3O3SSi and a molecular weight of 403.58 g/mol. Its IUPAC name is [2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate.

Molecular Properties

Compound Name[2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate
PubChem CID175157014
Molecular FormulaC19H25N3O3SSi
Molecular Weight403.58 g/mol
Exact Mass403.14
IUPAC Name[2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate
SMILESCCn1nc(C)cc1C(OS(C)(=O)=O)=C(C#N)c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C19H25N3O3SSi/c1-7-22-18(12-14(2)21-22)19(25-26(3,23)24)17(13-20)15-8-10-16(11-9-15)27(4,5)6/h8-12H,7H2,1-6H3
InChIKeyWQPFVWLGOVZFAF-UHFFFAOYSA-N
XLogP3.12
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 53.12
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

[(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate
CID 175445318
[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate
CID 156788993
(Z)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-2-(4-trimethylsilylphenyl)prop-2-enenitrile
CID 156788555
[(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
1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylsulfonylpropan-1-one
CID 114983951

Frequently Asked Questions

What is the IUPAC name of [2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate?
The IUPAC name of [2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate (CID 175157014) is [2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate.
What is the SMILES notation for [2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate?
The canonical SMILES for [2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate is CCn1nc(C)cc1C(OS(C)(=O)=O)=C(C#N)c1ccc([Si](C)(C)C)cc1.
What is the InChIKey of [2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate?
The InChIKey is WQPFVWLGOVZFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3SSi/c1-7-22-18(12-14(2)21-22)19(25-26(3,23)24)17(13-20)15-8-10-16(11-9-15)27(4,5)6/h8-12H,7H2,1-6H3.
What are the key properties of [2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate?
[2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate has a molecular weight of 403.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate is sourced from PubChem (CID 175157014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).