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

C27H37N3O3 — CID 155243586

IUPAC1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
SMILESCCn1nc(C)c(C)c1/C(OC(C)OC(=O)C(C)(C)C)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H37N3O3/c1-11-30-23(17(2)18(3)29-30)24(32-19(4)33-25(31)27(8,9)10)22(16-28)20-12-14-21(15-13-20)26(5,6)7/h12-15,19H,11H2,1-10H3/b24-22-
InChIKeyIXVANXYEEKAPIF-GYHWCHFESA-N
MW451.61 g/mol
LogP6.16
Rot. Bonds6

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

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate (PubChem CID 155243586) 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-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
PubChem CID155243586
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
SMILESCCn1nc(C)c(C)c1/C(OC(C)OC(=O)C(C)(C)C)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H37N3O3/c1-11-30-23(17(2)18(3)29-30)24(32-19(4)33-25(31)27(8,9)10)22(16-28)20-12-14-21(15-13-20)26(5,6)7/h12-15,19H,11H2,1-10H3/b24-22-
InChIKeyIXVANXYEEKAPIF-GYHWCHFESA-N
XLogP6.16
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.16
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-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate (CID 155243586) is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate is CCn1nc(C)c(C)c1/C(OC(C)OC(=O)C(C)(C)C)=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate?
The InChIKey is IXVANXYEEKAPIF-GYHWCHFESA-N. The full InChI is InChI=1S/C27H37N3O3/c1-11-30-23(17(2)18(3)29-30)24(32-19(4)33-25(31)27(8,9)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-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate?
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate has a molecular weight of 451.61 g/mol, XLogP of 6.16, 6 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-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155243586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).