ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate

C22H23N7O6 — CID 46484270

About ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate

ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate (PubChem CID 46484270) has the molecular formula C22H23N7O6 and a molecular weight of 481.47 g/mol. Its IUPAC name is ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate
• PubChem CID: 46484270
• Molecular Formula: C22H23N7O6
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.17
• IUPAC Name: ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C22H23N7O6/c1-2-34-21(31)20-18(14-28(25-20)16-4-6-17(7-5-16)29(32)33)35-15-19(30)26-10-12-27(13-11-26)22-23-8-3-9-24-22/h3-9,14H,2,10-13,15H2,1H3
• InChIKey: SYWRUSBNZKFHFM-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 145.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate (CID 46484270) is ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate?

The InChIKey is SYWRUSBNZKFHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O6/c1-2-34-21(31)20-18(14-28(25-20)16-4-6-17(7-5-16)29(32)33)35-15-19(30)26-10-12-27(13-11-26)22-23-8-3-9-24-22/h3-9,14H,2,10-13,15H2,1H3.

What are the key properties of ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate?

ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate has a molecular weight of 481.47 g/mol, XLogP of 1.47, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate is sourced from PubChem (CID 46484270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).