[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

C15H17ClF3N3O5S — CID 2482875

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2482875) has the molecular formula C15H17ClF3N3O5S and a molecular weight of 443.83 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 2482875
• Molecular Formula: C15H17ClF3N3O5S
• Molecular Weight: 443.83 g/mol
• Exact Mass: 443.05
• IUPAC Name: [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H17ClF3N3O5S/c1-9-11(14(16)22(21-9)10-4-5-28(25,26)7-10)2-3-13(24)27-6-12(23)20-8-15(17,18)19/h2-3,10H,4-8H2,1H3,(H,20,23)/b3-2+/t10-/m1/s1
• InChIKey: PYMLWDXQQRMAHO-VMZHVLLKSA-N
• XLogP: 1.44
• TPSA: 107.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.83
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 2482875) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F.

What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is PYMLWDXQQRMAHO-VMZHVLLKSA-N. The full InChI is InChI=1S/C15H17ClF3N3O5S/c1-9-11(14(16)22(21-9)10-4-5-28(25,26)7-10)2-3-13(24)27-6-12(23)20-8-15(17,18)19/h2-3,10H,4-8H2,1H3,(H,20,23)/b3-2+/t10-/m1/s1.

What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 443.83 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2482875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).