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

C27H37N3O3 — CID 155243477

IUPAC1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C
InChIInChI=1S/C27H37N3O3/c1-11-27(8,9)25(31)33-19(4)32-24(23-17(2)18(3)29-30(23)10)22(16-28)20-12-14-21(15-13-20)26(5,6)7/h12-15,19H,11H2,1-10H3/b24-22-
InChIKeyQYWJCZGQEWYCTH-GYHWCHFESA-N
MW451.61 g/mol
LogP6.07
Rot. Bonds7

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

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 155243477) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate
PubChem CID155243477
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C
InChIInChI=1S/C27H37N3O3/c1-11-27(8,9)25(31)33-19(4)32-24(23-17(2)18(3)29-30(23)10)22(16-28)20-12-14-21(15-13-20)26(5,6)7/h12-15,19H,11H2,1-10H3/b24-22-
InChIKeyQYWJCZGQEWYCTH-GYHWCHFESA-N
XLogP6.07
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.07
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-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate (CID 155243477) is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is QYWJCZGQEWYCTH-GYHWCHFESA-N. The full InChI is InChI=1S/C27H37N3O3/c1-11-27(8,9)25(31)33-19(4)32-24(23-17(2)18(3)29-30(23)10)22(16-28)20-12-14-21(15-13-20)26(5,6)7/h12-15,19H,11H2,1-10H3/b24-22-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate?
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 451.61 g/mol, XLogP of 6.07, 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-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 155243477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).