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

C32H30N12O2 — CID 101446014

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

1-[2-[[3-ethynyl-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole (PubChem CID 101446014) has the molecular formula C32H30N12O2 and a molecular weight of 614.67 g/mol. Its IUPAC name is 1-[2-[[3-ethynyl-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-ethynyl-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole
• PubChem CID: 101446014
• Molecular Formula: C32H30N12O2
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.26
• IUPAC Name: 1-[2-[[3-ethynyl-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole
• SMILES: C#Cc1cc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc(COCC(n2cccn2)(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C32H30N12O2/c1-2-28-21-29(24-45-26-31(39-15-3-9-33-39,40-16-4-10-34-40)41-17-5-11-35-41)23-30(22-28)25-46-27-32(42-18-6-12-36-42,43-19-7-13-37-43)44-20-8-14-38-44/h1,3-23H,24-27H2
• InChIKey: PRALIJBMPTVHAX-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 125.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-ethynyl-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-ethynyl-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole (CID 101446014) is 1-[2-[[3-ethynyl-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-ethynyl-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-ethynyl-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole is C#Cc1cc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc(COCC(n2cccn2)(n2cccn2)n2cccn2)c1.

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

The InChIKey is PRALIJBMPTVHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N12O2/c1-2-28-21-29(24-45-26-31(39-15-3-9-33-39,40-16-4-10-34-40)41-17-5-11-35-41)23-30(22-28)25-46-27-32(42-18-6-12-36-42,43-19-7-13-37-43)44-20-8-14-38-44/h1,3-23H,24-27H2.

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

1-[2-[[3-ethynyl-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole has a molecular weight of 614.67 g/mol, XLogP of 2.69, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-ethynyl-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole is sourced from PubChem (CID 101446014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).