About 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate
1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate (PubChem CID 139136565) has the molecular formula C37H30CuF3N6O3S
and a molecular weight of 759.29 g/mol. Its IUPAC name is 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate.
Molecular Properties
| Compound Name | 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate |
|---|
| PubChem CID | 139136565 |
|---|
| Molecular Formula | C37H30CuF3N6O3S |
|---|
| Molecular Weight | 759.29 g/mol |
|---|
| Exact Mass | 758.13 |
|---|
| IUPAC Name | 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate |
|---|
| SMILES | O=S(=O)([O-])C(F)(F)F.[Cu+].c1ccc(-c2cc(-c3ccccc3Cn3cccn3)cc(-c3ccccc3Cn3cccn3)c2)c(Cn2cccn2)c1 |
|---|
| InChI | InChI=1S/C36H30N6.CHF3O3S.Cu/c1-4-13-34(28(10-1)25-40-19-7-16-37-40)31-22-32(35-14-5-2-11-29(35)26-41-20-8-17-38-41)24-33(23-31)36-15-6-3-12-30(36)27-42-21-9-18-39-42;2-1(3,4)8(5,6)7;/h1-24H,25-27H2;(H,5,6,7);/q;;+1/p-1 |
|---|
| InChIKey | FWUSHTKXTFWAGS-UHFFFAOYSA-M |
|---|
| XLogP | 7.47 |
|---|
| TPSA | 110.66 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 759.29 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
|---|
Analyze 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate?
The IUPAC name of 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate (CID 139136565) is 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate.
What is the SMILES notation for 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate?
The canonical SMILES for 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[Cu+].c1ccc(-c2cc(-c3ccccc3Cn3cccn3)cc(-c3ccccc3Cn3cccn3)c2)c(Cn2cccn2)c1.
What is the InChIKey of 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate?
The InChIKey is FWUSHTKXTFWAGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H30N6.CHF3O3S.Cu/c1-4-13-34(28(10-1)25-40-19-7-16-37-40)31-22-32(35-14-5-2-11-29(35)26-41-20-8-17-38-41)24-33(23-31)36-15-6-3-12-30(36)27-42-21-9-18-39-42;2-1(3,4)8(5,6)7;/h1-24H,25-27H2;(H,5,6,7);/q;;+1/p-1.
What are the key properties of 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate?
1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate has a molecular weight of 759.29 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;copper(1+);trifluoromethanesulfonate is sourced from PubChem (CID 139136565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).