2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C23H25Cl2N5O — CID 46293871

About 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293871) has the molecular formula C23H25Cl2N5O and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
• PubChem CID: 46293871
• Molecular Formula: C23H25Cl2N5O
• Molecular Weight: 458.39 g/mol
• Exact Mass: 457.14
• IUPAC Name: 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
• SMILES: CCCn1cc(C/N=C(\NC(=O)c2ccccc2Cl)Nc2cccc(Cl)c2C)c(C)n1
• InChI: InChI=1S/C23H25Cl2N5O/c1-4-12-30-14-17(16(3)29-30)13-26-23(27-21-11-7-10-19(24)15(21)2)28-22(31)18-8-5-6-9-20(18)25/h5-11,14H,4,12-13H2,1-3H3,(H2,26,27,28,31)
• InChIKey: WSBOCUZWQGSDBH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 71.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?

The IUPAC name of 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293871) is 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

What is the SMILES notation for 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?

The canonical SMILES for 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is CCCn1cc(C/N=C(\NC(=O)c2ccccc2Cl)Nc2cccc(Cl)c2C)c(C)n1.

What is the InChIKey of 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?

The InChIKey is WSBOCUZWQGSDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O/c1-4-12-30-14-17(16(3)29-30)13-26-23(27-21-11-7-10-19(24)15(21)2)28-22(31)18-8-5-6-9-20(18)25/h5-11,14H,4,12-13H2,1-3H3,(H2,26,27,28,31).

What are the key properties of 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?

2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 458.39 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[N-(3-chloro-2-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).