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

C30H30N12O2 — CID 101149213

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

1-[1,1-di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole (PubChem CID 101149213) has the molecular formula C30H30N12O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 1-[1,1-di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole.

Molecular Properties

• Compound Name: 1-[1,1-di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
• PubChem CID: 101149213
• Molecular Formula: C30H30N12O2
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.26
• IUPAC Name: 1-[1,1-di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
• SMILES: c1cc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc(COCC(n2cccn2)(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C30H30N12O2/c1-8-27(23-43-25-29(37-16-2-10-31-37,38-17-3-11-32-38)39-18-4-12-33-39)22-28(9-1)24-44-26-30(40-19-5-13-34-40,41-20-6-14-35-41)42-21-7-15-36-42/h1-22H,23-26H2
• InChIKey: GLIFFTAZGXWOLF-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 125.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 1-[1,1-di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole (CID 101149213) is 1-[1,1-di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole.

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

The canonical SMILES for 1-[1,1-di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole is c1cc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc(COCC(n2cccn2)(n2cccn2)n2cccn2)c1.

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

The InChIKey is GLIFFTAZGXWOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N12O2/c1-8-27(23-43-25-29(37-16-2-10-31-37,38-17-3-11-32-38)39-18-4-12-33-39)22-28(9-1)24-44-26-30(40-19-5-13-34-40,41-20-6-14-35-41)42-21-7-15-36-42/h1-22H,23-26H2.

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

1-[1,1-di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole has a molecular weight of 590.65 g/mol, XLogP of 2.71, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,1-di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole is sourced from PubChem (CID 101149213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).