[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate

C28H37N3O3 — CID 155243866

IUPAC[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate
SMILESCCn1nc(C)c(C)c1/C(OCOC(=O)C1CCCCC1)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H37N3O3/c1-7-31-25(19(2)20(3)30-31)26(33-18-34-27(32)22-11-9-8-10-12-22)24(17-29)21-13-15-23(16-14-21)28(4,5)6/h13-16,22H,7-12,18H2,1-6H3/b26-24-
InChIKeyKNOHLWRDBNLWNR-LCUIJRPUSA-N
MW463.62 g/mol
LogP6.31
Rot. Bonds7

About [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate (PubChem CID 155243866) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate
PubChem CID155243866
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate
SMILESCCn1nc(C)c(C)c1/C(OCOC(=O)C1CCCCC1)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H37N3O3/c1-7-31-25(19(2)20(3)30-31)26(33-18-34-27(32)22-11-9-8-10-12-22)24(17-29)21-13-15-23(16-14-21)28(4,5)6/h13-16,22H,7-12,18H2,1-6H3/b26-24-
InChIKeyKNOHLWRDBNLWNR-LCUIJRPUSA-N
XLogP6.31
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.31
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': '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 cyclopropanecarboxylate
CID 155243372
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate
CID 155243304
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
CID 155243586
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate
CID 155243145
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate
CID 161239518
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
CID 155243406
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
CID 155243700
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate
CID 155243556
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate
CID 155243133
[(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 propanoate
CID 155243769
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate
CID 155630944

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate (CID 155243866) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate is CCn1nc(C)c(C)c1/C(OCOC(=O)C1CCCCC1)=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate?
The InChIKey is KNOHLWRDBNLWNR-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-7-31-25(19(2)20(3)30-31)26(33-18-34-27(32)22-11-9-8-10-12-22)24(17-29)21-13-15-23(16-14-21)28(4,5)6/h13-16,22H,7-12,18H2,1-6H3/b26-24-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate has a molecular weight of 463.62 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate is sourced from PubChem (CID 155243866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).