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

C20H27BrN8O6 — CID 19567974

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

ethyl 4-[2-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19567974) has the molecular formula C20H27BrN8O6 and a molecular weight of 555.39 g/mol. Its IUPAC name is ethyl 4-[2-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19567974
• Molecular Formula: C20H27BrN8O6
• Molecular Weight: 555.39 g/mol
• Exact Mass: 554.12
• IUPAC Name: ethyl 4-[2-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)c(C)n2)CC1
• InChI: InChI=1S/C20H27BrN8O6/c1-4-35-20(32)26-9-7-25(8-10-26)19(31)14(3)28-12-16(13(2)23-28)22-17(30)5-6-27-11-15(21)18(24-27)29(33)34/h11-12,14H,4-10H2,1-3H3,(H,22,30)
• InChIKey: AIDCGUYQNXGDKD-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 157.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.39
LogP ≤ 5	1.95
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-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19567974) is ethyl 4-[2-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

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

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

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

The InChIKey is AIDCGUYQNXGDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN8O6/c1-4-35-20(32)26-9-7-25(8-10-26)19(31)14(3)28-12-16(13(2)23-28)22-17(30)5-6-27-11-15(21)18(24-27)29(33)34/h11-12,14H,4-10H2,1-3H3,(H,22,30).

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

ethyl 4-[2-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 555.39 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19567974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).