[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate

C26H34ClN3O4 — CID 155243700

IUPAC[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
SMILESCCCCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC
InChIInChI=1S/C26H34ClN3O4/c1-7-9-10-15-32-25(31)34-17-33-24(23-22(27)18(3)29-30(23)8-2)21(16-28)19-11-13-20(14-12-19)26(4,5)6/h11-14H,7-10,15,17H2,1-6H3/b24-21-
InChIKeyWNSBRWVAHLUMLB-FLFQWRMESA-N
MW488.03 g/mol
LogP6.87
Rot. Bonds10

About [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate

[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate (PubChem CID 155243700) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
PubChem CID155243700
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC Name[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
SMILESCCCCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC
InChIInChI=1S/C26H34ClN3O4/c1-7-9-10-15-32-25(31)34-17-33-24(23-22(27)18(3)29-30(23)8-2)21(16-28)19-11-13-20(14-12-19)26(4,5)6/h11-14H,7-10,15,17H2,1-6H3/b24-21-
InChIKeyWNSBRWVAHLUMLB-FLFQWRMESA-N
XLogP6.87
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate
CID 155243304
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
CID 155243770
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate
CID 155630944
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-methoxyethyl carbonate
CID 155243498
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate
CID 155243697
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate
CID 155243145
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate
CID 155243372
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate
CID 155243556
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate
CID 155243866
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate
CID 155243151
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate
CID 155243716
butan-2-yl [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl carbonate;butyl [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylpropyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate
CID 159473429

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate (CID 155243700) is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate is CCCCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate?
The InChIKey is WNSBRWVAHLUMLB-FLFQWRMESA-N. The full InChI is InChI=1S/C26H34ClN3O4/c1-7-9-10-15-32-25(31)34-17-33-24(23-22(27)18(3)29-30(23)8-2)21(16-28)19-11-13-20(14-12-19)26(4,5)6/h11-14H,7-10,15,17H2,1-6H3/b24-21-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate?
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate has a molecular weight of 488.03 g/mol, XLogP of 6.87, 10 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)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate is sourced from PubChem (CID 155243700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).