1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole

C30H29IN12O2 — CID 139174994

About 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole

1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole (PubChem CID 139174994) has the molecular formula C30H29IN12O2 and a molecular weight of 716.55 g/mol. Its IUPAC name is 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole.

Molecular Properties

• Compound Name: 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole
• PubChem CID: 139174994
• Molecular Formula: C30H29IN12O2
• Molecular Weight: 716.55 g/mol
• Exact Mass: 716.16
• IUPAC Name: 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole
• SMILES: Ic1cc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc(COCC(n2cccn2)(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C30H29IN12O2/c31-28-20-26(22-44-24-29(38-13-1-7-32-38,39-14-2-8-33-39)40-15-3-9-34-40)19-27(21-28)23-45-25-30(41-16-4-10-35-41,42-17-5-11-36-42)43-18-6-12-37-43/h1-21H,22-25H2
• InChIKey: ZCKSHBFIKHVRHV-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 125.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.55
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole?

The IUPAC name of 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole (CID 139174994) is 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole.

What is the SMILES notation for 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole?

The canonical SMILES for 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole is Ic1cc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc(COCC(n2cccn2)(n2cccn2)n2cccn2)c1.

What is the InChIKey of 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole?

The InChIKey is ZCKSHBFIKHVRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29IN12O2/c31-28-20-26(22-44-24-29(38-13-1-7-32-38,39-14-2-8-33-39)40-15-3-9-34-40)19-27(21-28)23-45-25-30(41-16-4-10-35-41,42-17-5-11-36-42)43-18-6-12-37-43/h1-21H,22-25H2.

What are the key properties of 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole?

1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole has a molecular weight of 716.55 g/mol, XLogP of 3.32, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole is sourced from PubChem (CID 139174994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).