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

C23H28FN3O3 — CID 155630895

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 Name: 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate
• PubChem CID: 155630895
• Molecular Formula: C23H28FN3O3
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.21
• IUPAC Name: 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate
• SMILES: Cc1nn(C)c(/C(OC(C)OC(=O)CF)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C
• InChI: 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-
• InChIKey: ZBHOJBDWSNOTKJ-QOCHGBHMSA-N
• XLogP: 4.60
• TPSA: 77.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

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).