2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

C17H20Cl2IN5O2 — CID 163998122

About 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 163998122) has the molecular formula C17H20Cl2IN5O2 and a molecular weight of 524.19 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
• PubChem CID: 163998122
• Molecular Formula: C17H20Cl2IN5O2
• Molecular Weight: 524.19 g/mol
• Exact Mass: 523.00
• IUPAC Name: 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(I)c(Cl)c3CN)CC2)ccc1Cl
• InChI: InChI=1S/C17H20Cl2IN5O2/c1-27-14-8-11(2-3-12(14)18)23-4-6-24(7-5-23)15(26)10-25-13(9-21)16(19)17(20)22-25/h2-3,8H,4-7,9-10,21H2,1H3
• InChIKey: UGNHUKSPYZGMII-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 76.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.19
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (CID 163998122) is 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(I)c(Cl)c3CN)CC2)ccc1Cl.

What is the InChIKey of 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?

The InChIKey is UGNHUKSPYZGMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2IN5O2/c1-27-14-8-11(2-3-12(14)18)23-4-6-24(7-5-23)15(26)10-25-13(9-21)16(19)17(20)22-25/h2-3,8H,4-7,9-10,21H2,1H3.

What are the key properties of 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?

2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 524.19 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 163998122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).