N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide

C23H22BrClF3N3O2S — CID 19852166

About N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide

N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide (PubChem CID 19852166) has the molecular formula C23H22BrClF3N3O2S and a molecular weight of 576.87 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide
• PubChem CID: 19852166
• Molecular Formula: C23H22BrClF3N3O2S
• Molecular Weight: 576.87 g/mol
• Exact Mass: 575.03
• IUPAC Name: N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide
• SMILES: CSCCCC1(C)CN(C(=O)N(C(=O)C(F)(F)F)c2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H22BrClF3N3O2S/c1-22(12-3-13-34-2)14-30(29-19(22)15-4-8-17(25)9-5-15)21(33)31(20(32)23(26,27)28)18-10-6-16(24)7-11-18/h4-11H,3,12-14H2,1-2H3
• InChIKey: PXDRTQUIOKNYNX-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 52.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.87
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
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)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide?

The IUPAC name of N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide (CID 19852166) is N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide is CSCCCC1(C)CN(C(=O)N(C(=O)C(F)(F)F)c2ccc(Br)cc2)N=C1c1ccc(Cl)cc1.

What is the InChIKey of N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide?

The InChIKey is PXDRTQUIOKNYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClF3N3O2S/c1-22(12-3-13-34-2)14-30(29-19(22)15-4-8-17(25)9-5-15)21(33)31(20(32)23(26,27)28)18-10-6-16(24)7-11-18/h4-11H,3,12-14H2,1-2H3.

What are the key properties of N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide?

N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide has a molecular weight of 576.87 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).