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

C23H29N3O3S — CID 155243357

IUPAC[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
SMILESCCn1nc(C)cc1/C(OCOC(=O)CSC)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29N3O3S/c1-7-26-20(12-16(2)25-26)22(29-15-28-21(27)14-30-6)19(13-24)17-8-10-18(11-9-17)23(3,4)5/h8-12H,7,14-15H2,1-6H3/b22-19-
InChIKeyOACTZPLTPPUUKW-QOCHGBHMSA-N
MW427.57 g/mol
LogP4.78
Rot. Bonds8

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

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate (PubChem CID 155243357) 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-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
PubChem CID155243357
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
SMILESCCn1nc(C)cc1/C(OCOC(=O)CSC)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29N3O3S/c1-7-26-20(12-16(2)25-26)22(29-15-28-21(27)14-30-6)19(13-24)17-8-10-18(11-9-17)23(3,4)5/h8-12H,7,14-15H2,1-6H3/b22-19-
InChIKeyOACTZPLTPPUUKW-QOCHGBHMSA-N
XLogP4.78
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.78
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate (CID 155243357) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate is CCn1nc(C)cc1/C(OCOC(=O)CSC)=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate?
The InChIKey is OACTZPLTPPUUKW-QOCHGBHMSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-7-26-20(12-16(2)25-26)22(29-15-28-21(27)14-30-6)19(13-24)17-8-10-18(11-9-17)23(3,4)5/h8-12H,7,14-15H2,1-6H3/b22-19-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate has a molecular weight of 427.57 g/mol, XLogP of 4.78, 8 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-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate is sourced from PubChem (CID 155243357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).