5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide

C23H25ClF3N3O3S2 — CID 19852618

About 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide

5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide (PubChem CID 19852618) has the molecular formula C23H25ClF3N3O3S2 and a molecular weight of 548.05 g/mol. Its IUPAC name is 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide
• PubChem CID: 19852618
• Molecular Formula: C23H25ClF3N3O3S2
• Molecular Weight: 548.05 g/mol
• Exact Mass: 547.10
• IUPAC Name: 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide
• SMILES: CSCCCC1(C)CN(C(=O)Nc2cccc(S(C)(=O)=O)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C23H25ClF3N3O3S2/c1-22(10-5-11-34-2)14-30(21(31)28-16-6-4-7-17(13-16)35(3,32)33)29-20(22)15-8-9-18(19(24)12-15)23(25,26)27/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,28,31)
• InChIKey: AOQSPJSZDKSAFY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.05
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide?

The IUPAC name of 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide (CID 19852618) is 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide.

What is the SMILES notation for 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide?

The canonical SMILES for 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide is CSCCCC1(C)CN(C(=O)Nc2cccc(S(C)(=O)=O)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.

What is the InChIKey of 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide?

The InChIKey is AOQSPJSZDKSAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O3S2/c1-22(10-5-11-34-2)14-30(21(31)28-16-6-4-7-17(13-16)35(3,32)33)29-20(22)15-8-9-18(19(24)12-15)23(25,26)27/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,28,31).

What are the key properties of 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide?

5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide has a molecular weight of 548.05 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).