1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole

C45H48N18O3 — CID 11980547

About 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole

1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole (PubChem CID 11980547) has the molecular formula C45H48N18O3 and a molecular weight of 889.00 g/mol. Its IUPAC name is 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole.

Molecular Properties

• Compound Name: 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
• PubChem CID: 11980547
• Molecular Formula: C45H48N18O3
• Molecular Weight: 889.00 g/mol
• Exact Mass: 888.42
• IUPAC Name: 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
• SMILES: Cc1c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c1COCC(n1cccn1)(n1cccn1)n1cccn1
• InChI: InChI=1S/C45H48N18O3/c1-37-40(31-64-34-43(55-22-4-13-46-55,56-23-5-14-47-56)57-24-6-15-48-57)38(2)42(33-66-36-45(61-28-10-19-52-61,62-29-11-20-53-62)63-30-12-21-54-63)39(3)41(37)32-65-35-44(58-25-7-16-49-58,59-26-8-17-50-59)60-27-9-18-51-60/h4-30H,31-36H2,1-3H3
• InChIKey: UITDQMBDZMHLBM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 188.07 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.00
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole?

The IUPAC name of 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole (CID 11980547) is 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[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-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole?

The canonical SMILES for 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole is Cc1c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c1COCC(n1cccn1)(n1cccn1)n1cccn1.

What is the InChIKey of 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole?

The InChIKey is UITDQMBDZMHLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N18O3/c1-37-40(31-64-34-43(55-22-4-13-46-55,56-23-5-14-47-56)57-24-6-15-48-57)38(2)42(33-66-36-45(61-28-10-19-52-61,62-29-11-20-53-62)63-30-12-21-54-63)39(3)41(37)32-65-35-44(58-25-7-16-49-58,59-26-8-17-50-59)60-27-9-18-51-60/h4-30H,31-36H2,1-3H3.

What are the key properties of 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole?

1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole has a molecular weight of 889.00 g/mol, XLogP of 4.15, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole is sourced from PubChem (CID 11980547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).