[4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate

C24H24BrN5O6 — CID 19659540

About [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate

[4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate (PubChem CID 19659540) has the molecular formula C24H24BrN5O6 and a molecular weight of 558.39 g/mol. Its IUPAC name is [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate
• PubChem CID: 19659540
• Molecular Formula: C24H24BrN5O6
• Molecular Weight: 558.39 g/mol
• Exact Mass: 557.09
• IUPAC Name: [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate
• SMILES: COc1cc(/C(C)=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OC(=O)c1ccccc1Br
• InChI: InChI=1S/C24H24BrN5O6/c1-13(26-27-23(31)16(4)29-15(3)22(30(33)34)14(2)28-29)17-10-11-20(21(12-17)35-5)36-24(32)18-8-6-7-9-19(18)25/h6-12,16H,1-5H3,(H,27,31)/b26-13+
• InChIKey: PJULZBZXMXWAHX-LGJNPRDNSA-N
• XLogP: 4.50
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.39
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate?

The IUPAC name of [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate (CID 19659540) is [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate.

What is the SMILES notation for [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate?

The canonical SMILES for [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate is COc1cc(/C(C)=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OC(=O)c1ccccc1Br.

What is the InChIKey of [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate?

The InChIKey is PJULZBZXMXWAHX-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H24BrN5O6/c1-13(26-27-23(31)16(4)29-15(3)22(30(33)34)14(2)28-29)17-10-11-20(21(12-17)35-5)36-24(32)18-8-6-7-9-19(18)25/h6-12,16H,1-5H3,(H,27,31)/b26-13+.

What are the key properties of [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate?

[4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate has a molecular weight of 558.39 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate is sourced from PubChem (CID 19659540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).