2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide

C25H24ClF6N3O2S — CID 139656425

About 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide

2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 139656425) has the molecular formula C25H24ClF6N3O2S and a molecular weight of 579.99 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 139656425
• Molecular Formula: C25H24ClF6N3O2S
• Molecular Weight: 579.99 g/mol
• Exact Mass: 579.12
• IUPAC Name: 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: CSCCCC1(C)CN(CC(=O)N(C=O)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C25H24ClF6N3O2S/c1-23(10-3-11-38-2)14-34(33-22(23)16-4-9-19(20(26)12-16)25(30,31)32)13-21(37)35(15-36)18-7-5-17(6-8-18)24(27,28)29/h4-9,12,15H,3,10-11,13-14H2,1-2H3
• InChIKey: BPGVOUBTVFBMFX-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 52.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.99
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide (CID 139656425) is 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide is CSCCCC1(C)CN(CC(=O)N(C=O)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.

What is the InChIKey of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is BPGVOUBTVFBMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF6N3O2S/c1-23(10-3-11-38-2)14-34(33-22(23)16-4-9-19(20(26)12-16)25(30,31)32)13-21(37)35(15-36)18-7-5-17(6-8-18)24(27,28)29/h4-9,12,15H,3,10-11,13-14H2,1-2H3.

What are the key properties of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide?

2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 579.99 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139656425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).