[2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate

C21H18BrN5O6 — CID 19660877

About [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate

[2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate (PubChem CID 19660877) has the molecular formula C21H18BrN5O6 and a molecular weight of 516.31 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate
• PubChem CID: 19660877
• Molecular Formula: C21H18BrN5O6
• Molecular Weight: 516.31 g/mol
• Exact Mass: 515.04
• IUPAC Name: [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate
• SMILES: COc1cc(/C(C)=N/NC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccccc1Br
• InChI: InChI=1S/C21H18BrN5O6/c1-13(24-25-20(28)12-26-11-15(10-23-26)27(30)31)14-7-8-18(19(9-14)32-2)33-21(29)16-5-3-4-6-17(16)22/h3-11H,12H2,1-2H3,(H,25,28)/b24-13+
• InChIKey: QDTXANRGEPBTTH-ZMOGYAJESA-N
• XLogP: 3.32
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.31
LogP ≤ 5	3.32
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 [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate?

The IUPAC name of [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate (CID 19660877) is [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate.

What is the SMILES notation for [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate?

The canonical SMILES for [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate is COc1cc(/C(C)=N/NC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccccc1Br.

What is the InChIKey of [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate?

The InChIKey is QDTXANRGEPBTTH-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H18BrN5O6/c1-13(24-25-20(28)12-26-11-15(10-23-26)27(30)31)14-7-8-18(19(9-14)32-2)33-21(29)16-5-3-4-6-17(16)22/h3-11H,12H2,1-2H3,(H,25,28)/b24-13+.

What are the key properties of [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate?

[2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate has a molecular weight of 516.31 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-C-methyl-N-[[2-(4-nitropyrazol-1-yl)acetyl]amino]carbonimidoyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 19660877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).