(4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C22H18ClIN4O2S — CID 25107504

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

(4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 25107504) has the molecular formula C22H18ClIN4O2S and a molecular weight of 564.84 g/mol. Its IUPAC name is (4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: (4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 25107504
• Molecular Formula: C22H18ClIN4O2S
• Molecular Weight: 564.84 g/mol
• Exact Mass: 563.99
• IUPAC Name: (4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m0/s1
• InChIKey: WNIKBWSRQFAMIH-FQEVSTJZSA-N
• XLogP: 4.45
• TPSA: 88.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.84
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 25107504) is (4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

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

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

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

The InChIKey is WNIKBWSRQFAMIH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m0/s1.

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

(4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 564.84 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 25107504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).