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

C24H21ClF6N4OS — CID 19852377

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

5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (PubChem CID 19852377) has the molecular formula C24H21ClF6N4OS and a molecular weight of 562.97 g/mol. Its IUPAC name is 5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
• PubChem CID: 19852377
• Molecular Formula: C24H21ClF6N4OS
• Molecular Weight: 562.97 g/mol
• Exact Mass: 562.10
• IUPAC Name: 5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
• SMILES: CSCCCC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)c(C#N)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C24H21ClF6N4OS/c1-22(8-3-9-37-2)13-35(34-20(22)14-4-6-18(19(25)11-14)24(29,30)31)21(36)33-16-5-7-17(23(26,27)28)15(10-16)12-32/h4-7,10-11H,3,8-9,13H2,1-2H3,(H,33,36)
• InChIKey: FJZDXEXWQZZSPH-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 68.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.97
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?

The IUPAC name of 5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (CID 19852377) is 5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.

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

The canonical SMILES for 5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is CSCCCC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)c(C#N)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.

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

The InChIKey is FJZDXEXWQZZSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF6N4OS/c1-22(8-3-9-37-2)13-35(34-20(22)14-4-6-18(19(25)11-14)24(29,30)31)21(36)33-16-5-7-17(23(26,27)28)15(10-16)12-32/h4-7,10-11H,3,8-9,13H2,1-2H3,(H,33,36).

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

5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide has a molecular weight of 562.97 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).