4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

C17H15ClF4N4O3 — CID 175557828

About 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 175557828) has the molecular formula C17H15ClF4N4O3 and a molecular weight of 434.78 g/mol. Its IUPAC name is 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 175557828
• Molecular Formula: C17H15ClF4N4O3
• Molecular Weight: 434.78 g/mol
• Exact Mass: 434.08
• IUPAC Name: 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
• SMILES: CN1CC(c2cc(Cl)nn2C)C(C(=O)Nc2cccc(F)c2OC(F)(F)F)C1=O
• InChI: InChI=1S/C17H15ClF4N4O3/c1-25-7-8(11-6-12(18)24-26(11)2)13(16(25)28)15(27)23-10-5-3-4-9(19)14(10)29-17(20,21)22/h3-6,8,13H,7H2,1-2H3,(H,23,27)
• InChIKey: ZSHWZIKXKFQHTB-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.78
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 175557828) is 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1CC(c2cc(Cl)nn2C)C(C(=O)Nc2cccc(F)c2OC(F)(F)F)C1=O.

What is the InChIKey of 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

The InChIKey is ZSHWZIKXKFQHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N4O3/c1-25-7-8(11-6-12(18)24-26(11)2)13(16(25)28)15(27)23-10-5-3-4-9(19)14(10)29-17(20,21)22/h3-6,8,13H,7H2,1-2H3,(H,23,27).

What are the key properties of 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 434.78 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 175557828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).