(4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C24H23AsCl2N4O2S — CID 173186579

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

(4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 173186579) has the molecular formula C24H23AsCl2N4O2S and a molecular weight of 577.37 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: (4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 173186579
• Molecular Formula: C24H23AsCl2N4O2S
• Molecular Weight: 577.37 g/mol
• Exact Mass: 576.01
• IUPAC Name: (4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
• SMILES: C[As](C)NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C24H23AsCl2N4O2S/c1-25(2)28-24(30-34(32,33)21-14-12-20(27)13-15-21)31-16-22(17-6-4-3-5-7-17)23(29-31)18-8-10-19(26)11-9-18/h3-15,22H,16H2,1-2H3,(H,28,30)/t22-/m1/s1
• InChIKey: ZCHOANVIRKELPH-JOCHJYFZSA-N
• XLogP: 5.38
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.37
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 173186579) is (4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

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

The canonical SMILES for (4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is C[As](C)NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.

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

The InChIKey is ZCHOANVIRKELPH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23AsCl2N4O2S/c1-25(2)28-24(30-34(32,33)21-14-12-20(27)13-15-21)31-16-22(17-6-4-3-5-7-17)23(29-31)18-8-10-19(26)11-9-18/h3-15,22H,16H2,1-2H3,(H,28,30)/t22-/m1/s1.

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

(4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 577.37 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 173186579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).