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

C24H23BrClF6N3OS — CID 139656781

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

N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide (PubChem CID 139656781) has the molecular formula C24H23BrClF6N3OS and a molecular weight of 630.88 g/mol. Its IUPAC name is N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide
• PubChem CID: 139656781
• Molecular Formula: C24H23BrClF6N3OS
• Molecular Weight: 630.88 g/mol
• Exact Mass: 629.03
• IUPAC Name: N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide
• SMILES: CSCCCC1(C)CN(CC(=O)Nc2ccc(C(F)(F)F)c(Br)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C24H23BrClF6N3OS/c1-22(8-3-9-37-2)13-35(34-21(22)14-4-6-17(19(26)10-14)24(30,31)32)12-20(36)33-15-5-7-16(18(25)11-15)23(27,28)29/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,33,36)
• InChIKey: UJTALPYYFYTARK-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.88
LogP ≤ 5	7.95
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 N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide?

The IUPAC name of N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide (CID 139656781) is N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide.

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

The canonical SMILES for N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide is CSCCCC1(C)CN(CC(=O)Nc2ccc(C(F)(F)F)c(Br)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.

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

The InChIKey is UJTALPYYFYTARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClF6N3OS/c1-22(8-3-9-37-2)13-35(34-21(22)14-4-6-17(19(26)10-14)24(30,31)32)12-20(36)33-15-5-7-16(18(25)11-15)23(27,28)29/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,33,36).

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

N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide has a molecular weight of 630.88 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide is sourced from PubChem (CID 139656781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).