2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide

C23H20F3N3O4S — CID 42932280

About 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide (PubChem CID 42932280) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide
• PubChem CID: 42932280
• Molecular Formula: C23H20F3N3O4S
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.11
• IUPAC Name: 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide
• SMILES: Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NC1CCS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C23H20F3N3O4S/c1-13-20(14(2)29(28-13)16-7-5-6-15(12-16)23(24,25)26)21(30)22(31)27-18-10-11-34(32,33)19-9-4-3-8-17(18)19/h3-9,12,18H,10-11H2,1-2H3,(H,27,31)
• InChIKey: PYOYHFUUWASTSK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide?

The IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide (CID 42932280) is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide.

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

The canonical SMILES for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NC1CCS(=O)(=O)c2ccccc21.

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

The InChIKey is PYOYHFUUWASTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-13-20(14(2)29(28-13)16-7-5-6-15(12-16)23(24,25)26)21(30)22(31)27-18-10-11-34(32,33)19-9-4-3-8-17(18)19/h3-9,12,18H,10-11H2,1-2H3,(H,27,31).

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

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide has a molecular weight of 491.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide is sourced from PubChem (CID 42932280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).