5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide

C23H18ClF3N4O3S — CID 73414853

About 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 73414853) has the molecular formula C23H18ClF3N4O3S and a molecular weight of 522.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 73414853
• Molecular Formula: C23H18ClF3N4O3S
• Molecular Weight: 522.94 g/mol
• Exact Mass: 522.07
• IUPAC Name: 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
• SMILES: CONC(=NS(=O)(=O)c1cc(F)c(F)cc1F)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C23H18ClF3N4O3S/c1-34-29-23(30-35(32,33)21-12-19(26)18(25)11-20(21)27)31-13-17(14-5-3-2-4-6-14)22(28-31)15-7-9-16(24)10-8-15/h2-12,17H,13H2,1H3,(H,29,30)
• InChIKey: RYRFPKOAIHCZBL-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.94
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 73414853) is 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is CONC(=NS(=O)(=O)c1cc(F)c(F)cc1F)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is RYRFPKOAIHCZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O3S/c1-34-29-23(30-35(32,33)21-12-19(26)18(25)11-20(21)27)31-13-17(14-5-3-2-4-6-14)22(28-31)15-7-9-16(24)10-8-15/h2-12,17H,13H2,1H3,(H,29,30).

What are the key properties of 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?

5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 522.94 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-methoxy-4-phenyl-N'-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 73414853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).