2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide

C17H19Cl2IN4O4 — CID 177062094

About 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide

2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide (PubChem CID 177062094) has the molecular formula C17H19Cl2IN4O4 and a molecular weight of 541.17 g/mol. Its IUPAC name is 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide.

Molecular Properties

• Compound Name: 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide
• PubChem CID: 177062094
• Molecular Formula: C17H19Cl2IN4O4
• Molecular Weight: 541.17 g/mol
• Exact Mass: 539.98
• IUPAC Name: 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide
• SMILES: O=C(I)COCC(=O)NCCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C17H19Cl2IN4O4/c18-12-4-3-11(8-13(12)19)24-7-5-15(23-24)22-16(26)2-1-6-21-17(27)10-28-9-14(20)25/h3-4,8H,1-2,5-7,9-10H2,(H,21,27)(H,22,23,26)
• InChIKey: JRLRKZRGCVHWPC-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.17
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide?

The IUPAC name of 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide (CID 177062094) is 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide.

What is the SMILES notation for 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide?

The canonical SMILES for 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide is O=C(I)COCC(=O)NCCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide?

The InChIKey is JRLRKZRGCVHWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2IN4O4/c18-12-4-3-11(8-13(12)19)24-7-5-15(23-24)22-16(26)2-1-6-21-17(27)10-28-9-14(20)25/h3-4,8H,1-2,5-7,9-10H2,(H,21,27)(H,22,23,26).

What are the key properties of 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide?

2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide has a molecular weight of 541.17 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]acetyl iodide is sourced from PubChem (CID 177062094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).