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

C23H28FN3O3 — CID 155630895

IUPAC1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate
SMILESCc1nn(C)c(/C(OC(C)OC(=O)CF)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C23H28FN3O3/c1-14-15(2)26-27(7)21(14)22(30-16(3)29-20(28)12-24)19(13-25)17-8-10-18(11-9-17)23(4,5)6/h8-11,16H,12H2,1-7H3/b22-19-
InChIKeyZBHOJBDWSNOTKJ-QOCHGBHMSA-N
MW413.49 g/mol
LogP4.60
Rot. Bonds6

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

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate (PubChem CID 155630895) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate
PubChem CID155630895
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate
SMILESCc1nn(C)c(/C(OC(C)OC(=O)CF)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C23H28FN3O3/c1-14-15(2)26-27(7)21(14)22(30-16(3)29-20(28)12-24)19(13-25)17-8-10-18(11-9-17)23(4,5)6/h8-11,16H,12H2,1-7H3/b22-19-
InChIKeyZBHOJBDWSNOTKJ-QOCHGBHMSA-N
XLogP4.60
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.60
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-fluoroacetate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate (CID 155630895) is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate is Cc1nn(C)c(/C(OC(C)OC(=O)CF)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate?
The InChIKey is ZBHOJBDWSNOTKJ-QOCHGBHMSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-14-15(2)26-27(7)21(14)22(30-16(3)29-20(28)12-24)19(13-25)17-8-10-18(11-9-17)23(4,5)6/h8-11,16H,12H2,1-7H3/b22-19-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate?
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate has a molecular weight of 413.49 g/mol, XLogP of 4.60, 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-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate is sourced from PubChem (CID 155630895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).