[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate

C24H25BrN4O4 — CID 19658426

About [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 19658426) has the molecular formula C24H25BrN4O4 and a molecular weight of 513.39 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
• PubChem CID: 19658426
• Molecular Formula: C24H25BrN4O4
• Molecular Weight: 513.39 g/mol
• Exact Mass: 512.11
• IUPAC Name: [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
• SMILES: COc1cc(/C(C)=N/NC(=O)Cn2nc(C)c(Br)c2C)ccc1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H25BrN4O4/c1-14-6-8-18(9-7-14)24(31)33-20-11-10-19(12-21(20)32-5)15(2)26-27-22(30)13-29-17(4)23(25)16(3)28-29/h6-12H,13H2,1-5H3,(H,27,30)/b26-15+
• InChIKey: NPYAYGOYRWDJDV-CVKSISIWSA-N
• XLogP: 4.34
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.39
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?

The IUPAC name of [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate (CID 19658426) is [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate.

What is the SMILES notation for [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?

The canonical SMILES for [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(/C(C)=N/NC(=O)Cn2nc(C)c(Br)c2C)ccc1OC(=O)c1ccc(C)cc1.

What is the InChIKey of [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?

The InChIKey is NPYAYGOYRWDJDV-CVKSISIWSA-N. The full InChI is InChI=1S/C24H25BrN4O4/c1-14-6-8-18(9-7-14)24(31)33-20-11-10-19(12-21(20)32-5)15(2)26-27-22(30)13-29-17(4)23(25)16(3)28-29/h6-12H,13H2,1-5H3,(H,27,30)/b26-15+.

What are the key properties of [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?

[4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 513.39 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 19658426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).