ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C26H30N6O8 — CID 19340956

About ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19340956) has the molecular formula C26H30N6O8 and a molecular weight of 554.56 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19340956
• Molecular Formula: C26H30N6O8
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.21
• IUPAC Name: ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)c(C)n2)CC1
• InChI: InChI=1S/C26H30N6O8/c1-4-38-26(35)30-13-11-29(12-14-30)25(34)18(3)31-15-22(17(2)28-31)27-24(33)23-10-9-21(40-23)16-39-20-7-5-19(6-8-20)32(36)37/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,27,33)
• InChIKey: UJEHYHHPFZVIDH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 162.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	3.39
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-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19340956) is ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is UJEHYHHPFZVIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O8/c1-4-38-26(35)30-13-11-29(12-14-30)25(34)18(3)31-15-22(17(2)28-31)27-24(33)23-10-9-21(40-23)16-39-20-7-5-19(6-8-20)32(36)37/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,27,33).

What are the key properties of ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[3-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 554.56 g/mol, XLogP of 3.39, 9 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-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19340956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).