N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide

C24H28BrN5O — CID 46293829

About N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide

N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide (PubChem CID 46293829) has the molecular formula C24H28BrN5O and a molecular weight of 482.43 g/mol. Its IUPAC name is N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
• PubChem CID: 46293829
• Molecular Formula: C24H28BrN5O
• Molecular Weight: 482.43 g/mol
• Exact Mass: 481.15
• IUPAC Name: N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
• SMILES: CCCn1cc(C/N=C(\NC(=O)c2cc(C)cc(C)c2)Nc2ccc(Br)cc2)c(C)n1
• InChI: InChI=1S/C24H28BrN5O/c1-5-10-30-15-20(18(4)29-30)14-26-24(27-22-8-6-21(25)7-9-22)28-23(31)19-12-16(2)11-17(3)13-19/h6-9,11-13,15H,5,10,14H2,1-4H3,(H2,26,27,28,31)
• InChIKey: GFKIAOOZSFYMBI-UHFFFAOYSA-N
• XLogP: 5.38
• 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	482.43
LogP ≤ 5	5.38
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 N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide?

The IUPAC name of N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide (CID 46293829) is N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide.

What is the SMILES notation for N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide?

The canonical SMILES for N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide is CCCn1cc(C/N=C(\NC(=O)c2cc(C)cc(C)c2)Nc2ccc(Br)cc2)c(C)n1.

What is the InChIKey of N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide?

The InChIKey is GFKIAOOZSFYMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O/c1-5-10-30-15-20(18(4)29-30)14-26-24(27-22-8-6-21(25)7-9-22)28-23(31)19-12-16(2)11-17(3)13-19/h6-9,11-13,15H,5,10,14H2,1-4H3,(H2,26,27,28,31).

What are the key properties of N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide?

N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide has a molecular weight of 482.43 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(4-bromophenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 46293829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).