[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate

C23H29N3O3S — CID 155243406

IUPAC[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
SMILESCSCC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C
InChIInChI=1S/C23H29N3O3S/c1-15-16(2)25-26(6)21(15)22(29-14-28-20(27)13-30-7)19(12-24)17-8-10-18(11-9-17)23(3,4)5/h8-11H,13-14H2,1-7H3/b22-19-
InChIKeyFASJPWUJJZXQCO-QOCHGBHMSA-N
MW427.57 g/mol
LogP4.61
Rot. Bonds7

About [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate (PubChem CID 155243406) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
PubChem CID155243406
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
SMILESCSCC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C
InChIInChI=1S/C23H29N3O3S/c1-15-16(2)25-26(6)21(15)22(29-14-28-20(27)13-30-7)19(12-24)17-8-10-18(11-9-17)23(3,4)5/h8-11H,13-14H2,1-7H3/b22-19-
InChIKeyFASJPWUJJZXQCO-QOCHGBHMSA-N
XLogP4.61
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyenopyrafen
CID 18772482
Cyetpyrafen
CID 90185933
2-(4-(tert-Butyl)phenyl)-2-cyano-1-(1,3,4-trimethyl-1H-pyrazol-5-yl)vinyl pivalate
CID 66781246
[(Z)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate
CID 11474873
[2-(4-Tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate
CID 123906304
(Z)-2-(4-tert-Butylphenyl)-1-(4-chloro-1-ethyl-3-methyl-1H-pyrazol-5-yl)-2-cyanovinyl pivalate
CID 132486959
[(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate
CID 58083484
[2-(4-Tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate
CID 76662618
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)ethenyl] 2,2-dimethylpropanoate
CID 89602987
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate
CID 147885663
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl 2-fluoroacetate
CID 147945942
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate
CID 155243114

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate (CID 155243406) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate is CSCC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate?
The InChIKey is FASJPWUJJZXQCO-QOCHGBHMSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-15-16(2)25-26(6)21(15)22(29-14-28-20(27)13-30-7)19(12-24)17-8-10-18(11-9-17)23(3,4)5/h8-11H,13-14H2,1-7H3/b22-19-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate has a molecular weight of 427.57 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate is sourced from PubChem (CID 155243406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).