2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate

C24H22BrN5O5 — CID 127039275

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate (PubChem CID 127039275) has the molecular formula C24H22BrN5O5 and a molecular weight of 540.37 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate.

Molecular Properties

• Compound Name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate
• PubChem CID: 127039275
• Molecular Formula: C24H22BrN5O5
• Molecular Weight: 540.37 g/mol
• Exact Mass: 539.08
• IUPAC Name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate
• SMILES: CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
• InChI: InChI=1S/C24H22BrN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
• InChIKey: RACDIYVVIGQFAY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 119.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.37
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate?

The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate (CID 127039275) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate.

What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate?

The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate is CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1.

What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate?

The InChIKey is RACDIYVVIGQFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3.

What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate?

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate has a molecular weight of 540.37 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate is sourced from PubChem (CID 127039275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).