N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide

C22H19ClF3N3O2 — CID 24545214

About N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide

N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide (PubChem CID 24545214) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide
• PubChem CID: 24545214
• Molecular Formula: C22H19ClF3N3O2
• Molecular Weight: 449.86 g/mol
• Exact Mass: 449.11
• IUPAC Name: N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide
• SMILES: Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)Cc1cccc(Cl)c1
• InChI: InChI=1S/C22H19ClF3N3O2/c1-13-19(20(30)21(31)28(3)12-15-6-4-8-17(23)10-15)14(2)29(27-13)18-9-5-7-16(11-18)22(24,25)26/h4-11H,12H2,1-3H3
• InChIKey: CSSXCACCBVATRW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.86
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide (CID 24545214) is N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide.

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

The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)Cc1cccc(Cl)c1.

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

The InChIKey is CSSXCACCBVATRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c1-13-19(20(30)21(31)28(3)12-15-6-4-8-17(23)10-15)14(2)29(27-13)18-9-5-7-16(11-18)22(24,25)26/h4-11H,12H2,1-3H3.

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

N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide has a molecular weight of 449.86 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 24545214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).