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

C26H30IN5O6 — CID 19446058

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

ethyl 4-[2-[4-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19446058) has the molecular formula C26H30IN5O6 and a molecular weight of 635.46 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19446058
• Molecular Formula: C26H30IN5O6
• Molecular Weight: 635.46 g/mol
• Exact Mass: 635.12
• IUPAC Name: ethyl 4-[2-[4-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccc(COc4ccc(I)cc4)o3)c(C)n2)CC1
• InChI: InChI=1S/C26H30IN5O6/c1-4-36-26(35)31-13-11-30(12-14-31)25(34)18(3)32-15-22(17(2)29-32)28-24(33)23-10-9-21(38-23)16-37-20-7-5-19(27)6-8-20/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,28,33)
• InChIKey: IYLWTMFJNDGIRE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 119.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.46
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19446058) is ethyl 4-[2-[4-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

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

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

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

The InChIKey is IYLWTMFJNDGIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30IN5O6/c1-4-36-26(35)31-13-11-30(12-14-31)25(34)18(3)32-15-22(17(2)29-32)28-24(33)23-10-9-21(38-23)16-37-20-7-5-19(27)6-8-20/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,28,33).

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

ethyl 4-[2-[4-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 635.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19446058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).