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

C23H26F3N3O3 — CID 155243114

IUPAC1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate
SMILESCCn1nc(C)cc1/C(OC(C)OC(=O)C(F)(F)F)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26F3N3O3/c1-7-29-19(12-14(2)28-29)20(31-15(3)32-21(30)23(24,25)26)18(13-27)16-8-10-17(11-9-16)22(4,5)6/h8-12,15H,7H2,1-6H3/b20-18-
InChIKeyFACGZZQNSMWMHA-ZZEZOPTASA-N
MW449.47 g/mol
LogP5.37
Rot. Bonds6

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

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate (PubChem CID 155243114) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate
PubChem CID155243114
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate
SMILESCCn1nc(C)cc1/C(OC(C)OC(=O)C(F)(F)F)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26F3N3O3/c1-7-29-19(12-14(2)28-29)20(31-15(3)32-21(30)23(24,25)26)18(13-27)16-8-10-17(11-9-16)22(4,5)6/h8-12,15H,7H2,1-6H3/b20-18-
InChIKeyFACGZZQNSMWMHA-ZZEZOPTASA-N
XLogP5.37
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.37
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-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate (CID 155243114) is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate is CCn1nc(C)cc1/C(OC(C)OC(=O)C(F)(F)F)=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-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate?
The InChIKey is FACGZZQNSMWMHA-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-7-29-19(12-14(2)28-29)20(31-15(3)32-21(30)23(24,25)26)18(13-27)16-8-10-17(11-9-16)22(4,5)6/h8-12,15H,7H2,1-6H3/b20-18-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate?
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate has a molecular weight of 449.47 g/mol, XLogP of 5.37, 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-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 155243114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).