2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide

C21H25F3N4O2 — CID 56522316

About 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 56522316) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide
• PubChem CID: 56522316
• Molecular Formula: C21H25F3N4O2
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.19
• IUPAC Name: 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide
• SMILES: Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)CCN1CCCC1
• InChI: InChI=1S/C21H25F3N4O2/c1-14-18(19(29)20(30)26(3)11-12-27-9-4-5-10-27)15(2)28(25-14)17-8-6-7-16(13-17)21(22,23)24/h6-8,13H,4-5,9-12H2,1-3H3
• InChIKey: LDTRYPXFMWOWRY-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide?

The IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 56522316) is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide.

What is the SMILES notation for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide?

The canonical SMILES for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)CCN1CCCC1.

What is the InChIKey of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide?

The InChIKey is LDTRYPXFMWOWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-14-18(19(29)20(30)26(3)11-12-27-9-4-5-10-27)15(2)28(25-14)17-8-6-7-16(13-17)21(22,23)24/h6-8,13H,4-5,9-12H2,1-3H3.

What are the key properties of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide?

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 422.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 56522316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).