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

C24H31N3O3 — CID 155243285

IUPAC1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate
SMILESCCCC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1cc(C)nn1C
InChIInChI=1S/C24H31N3O3/c1-8-9-22(28)29-17(3)30-23(21-14-16(2)26-27(21)7)20(15-25)18-10-12-19(13-11-18)24(4,5)6/h10-14,17H,8-9H2,1-7H3/b23-20-
InChIKeyBHBSHIOCZPBDBI-ATJXCDBQSA-N
MW409.53 g/mol
LogP5.12
Rot. Bonds7

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

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate (PubChem CID 155243285) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate
PubChem CID155243285
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate
SMILESCCCC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1cc(C)nn1C
InChIInChI=1S/C24H31N3O3/c1-8-9-22(28)29-17(3)30-23(21-14-16(2)26-27(21)7)20(15-25)18-10-12-19(13-11-18)24(4,5)6/h10-14,17H,8-9H2,1-7H3/b23-20-
InChIKeyBHBSHIOCZPBDBI-ATJXCDBQSA-N
XLogP5.12
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate (CID 155243285) is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate is CCCC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1cc(C)nn1C.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate?
The InChIKey is BHBSHIOCZPBDBI-ATJXCDBQSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-8-9-22(28)29-17(3)30-23(21-14-16(2)26-27(21)7)20(15-25)18-10-12-19(13-11-18)24(4,5)6/h10-14,17H,8-9H2,1-7H3/b23-20-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate?
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate has a molecular weight of 409.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate is sourced from PubChem (CID 155243285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).