N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide

C28H42Cl2IN7O3 — CID 177062039

About N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide

N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide (PubChem CID 177062039) has the molecular formula C28H42Cl2IN7O3 and a molecular weight of 722.50 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide
• PubChem CID: 177062039
• Molecular Formula: C28H42Cl2IN7O3
• Molecular Weight: 722.50 g/mol
• Exact Mass: 721.18
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide
• SMILES: CC1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)CCCNC(=O)COCCN1CCC(CN2CCN(I)CC2)CC1
• InChI: InChI=1S/C28H42Cl2IN7O3/c1-21-18-38(23-4-5-24(29)25(30)17-23)34-28(21)33-26(39)3-2-8-32-27(40)20-41-16-15-35-9-6-22(7-10-35)19-36-11-13-37(31)14-12-36/h4-5,17,21-22H,2-3,6-16,18-20H2,1H3,(H,32,40)(H,33,34,39)
• InChIKey: WVGBUOACAQKTHC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 92.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide (CID 177062039) is N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide is CC1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)CCCNC(=O)COCCN1CCC(CN2CCN(I)CC2)CC1.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide?

The InChIKey is WVGBUOACAQKTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42Cl2IN7O3/c1-21-18-38(23-4-5-24(29)25(30)17-23)34-28(21)33-26(39)3-2-8-32-27(40)20-41-16-15-35-9-6-22(7-10-35)19-36-11-13-37(31)14-12-36/h4-5,17,21-22H,2-3,6-16,18-20H2,1H3,(H,32,40)(H,33,34,39).

What are the key properties of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide?

N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide has a molecular weight of 722.50 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide is sourced from PubChem (CID 177062039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).