ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C28H32N6O7 — CID 19341008

About ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19341008) has the molecular formula C28H32N6O7 and a molecular weight of 564.60 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19341008
• Molecular Formula: C28H32N6O7
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.23
• IUPAC Name: ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)c(C)n2)CC1
• InChI: InChI=1S/C28H32N6O7/c1-4-40-28(37)32-14-12-31(13-15-32)27(36)20(3)33-17-25(19(2)30-33)29-26(35)22-7-5-6-21(16-22)18-41-24-10-8-23(9-11-24)34(38)39/h5-11,16-17,20H,4,12-15,18H2,1-3H3,(H,29,35)
• InChIKey: JKAONOQISNKJID-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 149.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19341008) is ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is JKAONOQISNKJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O7/c1-4-40-28(37)32-14-12-31(13-15-32)27(36)20(3)33-17-25(19(2)30-33)29-26(35)22-7-5-6-21(16-22)18-41-24-10-8-23(9-11-24)34(38)39/h5-11,16-17,20H,4,12-15,18H2,1-3H3,(H,29,35).

What are the key properties of ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 564.60 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19341008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).