<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-08-22 03:54:49 UTC</creation_date>
  <update_date>2026-08-22 03:54:49 UTC</update_date>
  <accession/>
  <common_name>[(e)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate</common_name>
  <class>SmallMolecule</class>
  <description>[(e)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the formula C24H31N3O2 and an average molecular weight of 393.50 g/mol.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C24H31N3O2</chemical_formula>
  <average_molecular_weight>393.5</average_molecular_weight>
  <monisotopic_moleculate_weight>393.2416272</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>560121-52-0</cas_registry_number>
  <smiles/>
  <inchi>InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19-</inchi>
  <inchikey>APJLTUBHYCOZJI-VZCXRCSSSA-N</inchikey>
  <taxonomy>
    <kingdom/>
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    <class/>
    <sub_class/>
    <direct_parent/>
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    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
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  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>5.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>393.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>393.2416272</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C24H31N3O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19-</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>APJLTUBHYCOZJI-VZCXRCSSSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <use_source/>
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  <symptoms/>
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  <hmdb_id/>
  <pubchem_compound_id>18772482</pubchem_compound_id>
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