N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide

C23H25BrFN5O — CID 46293217

About N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide

N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide (PubChem CID 46293217) has the molecular formula C23H25BrFN5O and a molecular weight of 486.39 g/mol. Its IUPAC name is N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
• PubChem CID: 46293217
• Molecular Formula: C23H25BrFN5O
• Molecular Weight: 486.39 g/mol
• Exact Mass: 485.12
• IUPAC Name: N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide
• SMILES: CCn1nc(C)c(C/N=C(\NC(=O)c2ccc(C)c(F)c2)Nc2cccc(Br)c2)c1C
• InChI: InChI=1S/C23H25BrFN5O/c1-5-30-16(4)20(15(3)29-30)13-26-23(27-19-8-6-7-18(24)12-19)28-22(31)17-10-9-14(2)21(25)11-17/h6-12H,5,13H2,1-4H3,(H2,26,27,28,31)
• InChIKey: ZNSWEKMPOGFLNY-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 71.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.39
LogP ≤ 5	5.13
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-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide?

The IUPAC name of N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide (CID 46293217) is N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide.

What is the SMILES notation for N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide?

The canonical SMILES for N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide is CCn1nc(C)c(C/N=C(\NC(=O)c2ccc(C)c(F)c2)Nc2cccc(Br)c2)c1C.

What is the InChIKey of N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide?

The InChIKey is ZNSWEKMPOGFLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN5O/c1-5-30-16(4)20(15(3)29-30)13-26-23(27-19-8-6-7-18(24)12-19)28-22(31)17-10-9-14(2)21(25)11-17/h6-12H,5,13H2,1-4H3,(H2,26,27,28,31).

What are the key properties of N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide?

N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide has a molecular weight of 486.39 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(3-bromophenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 46293217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).