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

C25H31N3O3 — CID 155243372

IUPAC[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate
SMILESCCn1nc(C)c(C)c1/C(OCOC(=O)C1CC1)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N3O3/c1-7-28-22(16(2)17(3)27-28)23(30-15-31-24(29)19-8-9-19)21(14-26)18-10-12-20(13-11-18)25(4,5)6/h10-13,19H,7-9,15H2,1-6H3/b23-21-
InChIKeyBVFFUOGZPRROIM-LNVKXUELSA-N
MW421.54 g/mol
LogP5.14
Rot. Bonds7

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

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate (PubChem CID 155243372) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate
PubChem CID155243372
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate
SMILESCCn1nc(C)c(C)c1/C(OCOC(=O)C1CC1)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N3O3/c1-7-28-22(16(2)17(3)27-28)23(30-15-31-24(29)19-8-9-19)21(14-26)18-10-12-20(13-11-18)25(4,5)6/h10-13,19H,7-9,15H2,1-6H3/b23-21-
InChIKeyBVFFUOGZPRROIM-LNVKXUELSA-N
XLogP5.14
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.14
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 cyclohexanecarboxylate
CID 155243866
[(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)-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 2,2-dimethylpropanoate
CID 155243586
[(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-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate
CID 155243769
[(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-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2-dimethylbutanoate
CID 155243794
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
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)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
CID 155243357

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 cyclopropanecarboxylate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate (CID 155243372) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate is CCn1nc(C)c(C)c1/C(OCOC(=O)C1CC1)=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 cyclopropanecarboxylate?
The InChIKey is BVFFUOGZPRROIM-LNVKXUELSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-7-28-22(16(2)17(3)27-28)23(30-15-31-24(29)19-8-9-19)21(14-26)18-10-12-20(13-11-18)25(4,5)6/h10-13,19H,7-9,15H2,1-6H3/b23-21-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate has a molecular weight of 421.54 g/mol, XLogP of 5.14, 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 cyclopropanecarboxylate is sourced from PubChem (CID 155243372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).