ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C21H30N8O6 — CID 19540018

About ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19540018) has the molecular formula C21H30N8O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19540018
• Molecular Formula: C21H30N8O6
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.23
• IUPAC Name: ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)c(C)n2)CC1
• InChI: InChI=1S/C21H30N8O6/c1-5-35-21(32)26-10-8-25(9-11-26)20(31)16(4)28-12-17(14(2)24-28)22-19(30)6-7-27-13-18(29(33)34)15(3)23-27/h12-13,16H,5-11H2,1-4H3,(H,22,30)
• InChIKey: VCTSENVNBLMMME-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 157.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19540018) is ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)c(C)n2)CC1.

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

The InChIKey is VCTSENVNBLMMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O6/c1-5-35-21(32)26-10-8-25(9-11-26)20(31)16(4)28-12-17(14(2)24-28)22-19(30)6-7-27-13-18(29(33)34)15(3)23-27/h12-13,16H,5-11H2,1-4H3,(H,22,30).

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

ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 490.52 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19540018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).