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

C24H26BrClF3N3OS — CID 139656888

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

N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide (PubChem CID 139656888) has the molecular formula C24H26BrClF3N3OS and a molecular weight of 576.91 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide
• PubChem CID: 139656888
• Molecular Formula: C24H26BrClF3N3OS
• Molecular Weight: 576.91 g/mol
• Exact Mass: 575.06
• IUPAC Name: N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide
• SMILES: CCC1(CCCSC)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C24H26BrClF3N3OS/c1-3-23(11-4-12-34-2)15-32(14-21(33)30-18-8-6-17(25)7-9-18)31-22(23)16-5-10-19(20(26)13-16)24(27,28)29/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,30,33)
• InChIKey: VCQXGXWSCBIKGX-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.91
LogP ≤ 5	7.32
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-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide (CID 139656888) is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide is CCC1(CCCSC)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.

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

The InChIKey is VCQXGXWSCBIKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClF3N3OS/c1-3-23(11-4-12-34-2)15-32(14-21(33)30-18-8-6-17(25)7-9-18)31-22(23)16-5-10-19(20(26)13-16)24(27,28)29/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,30,33).

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

N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide has a molecular weight of 576.91 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide is sourced from PubChem (CID 139656888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).