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

C23H26F3N3O4 — CID 147885663

IUPAC[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate
SMILESCCn1nc(C)cc1/C(OCOC(=O)OCC(F)(F)F)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26F3N3O4/c1-6-29-19(11-15(2)28-29)20(32-14-33-21(30)31-13-23(24,25)26)18(12-27)16-7-9-17(10-8-16)22(3,4)5/h7-11H,6,13-14H2,1-5H3/b20-18-
InChIKeyIBGZEVDAEJKYOF-ZZEZOPTASA-N
MW465.47 g/mol
LogP5.59
Rot. Bonds7

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

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate (PubChem CID 147885663) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate
PubChem CID147885663
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate
SMILESCCn1nc(C)cc1/C(OCOC(=O)OCC(F)(F)F)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26F3N3O4/c1-6-29-19(11-15(2)28-29)20(32-14-33-21(30)31-13-23(24,25)26)18(12-27)16-7-9-17(10-8-16)22(3,4)5/h7-11H,6,13-14H2,1-5H3/b20-18-
InChIKeyIBGZEVDAEJKYOF-ZZEZOPTASA-N
XLogP5.59
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate (CID 147885663) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate is CCn1nc(C)cc1/C(OCOC(=O)OCC(F)(F)F)=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate?
The InChIKey is IBGZEVDAEJKYOF-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-6-29-19(11-15(2)28-29)20(32-14-33-21(30)31-13-23(24,25)26)18(12-27)16-7-9-17(10-8-16)22(3,4)5/h7-11H,6,13-14H2,1-5H3/b20-18-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate has a molecular weight of 465.47 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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 2,2,2-trifluoroethyl carbonate is sourced from PubChem (CID 147885663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).