4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide

C24H19Cl2F2N5O — CID 163558794

About 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide

4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide (PubChem CID 163558794) has the molecular formula C24H19Cl2F2N5O and a molecular weight of 502.35 g/mol. Its IUPAC name is 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide
• PubChem CID: 163558794
• Molecular Formula: C24H19Cl2F2N5O
• Molecular Weight: 502.35 g/mol
• Exact Mass: 501.09
• IUPAC Name: 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide
• SMILES: O=C(N/C(N=C1CC(c2ccc(F)cc2)NN1)=N/Cc1ccc(F)cc1Cl)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H19Cl2F2N5O/c25-17-6-1-15(2-7-17)23(34)31-24(29-13-16-5-10-19(28)11-20(16)26)30-22-12-21(32-33-22)14-3-8-18(27)9-4-14/h1-11,21,32H,12-13H2,(H2,29,30,31,33,34)
• InChIKey: FPKJRDYBCZCUMZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 77.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.35
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide?

The IUPAC name of 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide (CID 163558794) is 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide.

What is the SMILES notation for 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide?

The canonical SMILES for 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide is O=C(N/C(N=C1CC(c2ccc(F)cc2)NN1)=N/Cc1ccc(F)cc1Cl)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide?

The InChIKey is FPKJRDYBCZCUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F2N5O/c25-17-6-1-15(2-7-17)23(34)31-24(29-13-16-5-10-19(28)11-20(16)26)30-22-12-21(32-33-22)14-3-8-18(27)9-4-14/h1-11,21,32H,12-13H2,(H2,29,30,31,33,34).

What are the key properties of 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide?

4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide has a molecular weight of 502.35 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide is sourced from PubChem (CID 163558794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).