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

C23H29N3O3 — CID 155243769

IUPAC[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate
SMILESCCC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1cc(C)nn1CC
InChIInChI=1S/C23H29N3O3/c1-7-21(27)28-15-29-22(20-13-16(3)25-26(20)8-2)19(14-24)17-9-11-18(12-10-17)23(4,5)6/h9-13H,7-8,15H2,1-6H3/b22-19-
InChIKeyXYGBLXAQTHGRKR-QOCHGBHMSA-N
MW395.50 g/mol
LogP4.83
Rot. Bonds7

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

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate (PubChem CID 155243769) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate
PubChem CID155243769
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate
SMILESCCC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1cc(C)nn1CC
InChIInChI=1S/C23H29N3O3/c1-7-21(27)28-15-29-22(20-13-16(3)25-26(20)8-2)19(14-24)17-9-11-18(12-10-17)23(4,5)6/h9-13H,7-8,15H2,1-6H3/b22-19-
InChIKeyXYGBLXAQTHGRKR-QOCHGBHMSA-N
XLogP4.83
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.83
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-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
CID 155243357
[(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-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
CID 155243907
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate
CID 155243954
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate
CID 155243952
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate
CID 139236850
[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate
CID 156788993
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclopropanecarboxylate
CID 155243372
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate
CID 155243285
[2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] methanesulfonate
CID 175157014
[(Z)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] ethanesulfonate
CID 175445318
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate
CID 155243304

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 propanoate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate (CID 155243769) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate is CCC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1cc(C)nn1CC.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate?
The InChIKey is XYGBLXAQTHGRKR-QOCHGBHMSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-7-21(27)28-15-29-22(20-13-16(3)25-26(20)8-2)19(14-24)17-9-11-18(12-10-17)23(4,5)6/h9-13H,7-8,15H2,1-6H3/b22-19-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate has a molecular weight of 395.50 g/mol, XLogP of 4.83, 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-5-methylpyrazol-3-yl)ethenoxy]methyl propanoate is sourced from PubChem (CID 155243769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).