About 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one
2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one (PubChem CID 91615729) has the molecular formula C22H19Cl2F3N6O2
and a molecular weight of 527.33 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one.
Molecular Properties
| Compound Name | 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one |
|---|
| PubChem CID | 91615729 |
|---|
| Molecular Formula | C22H19Cl2F3N6O2 |
|---|
| Molecular Weight | 527.33 g/mol |
|---|
| Exact Mass | 526.09 |
|---|
| IUPAC Name | 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one |
|---|
| SMILES | C/N=C/c1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(C(F)(F)F)cn2)CC1 |
|---|
| InChI | InChI=1S/C22H19Cl2F3N6O2/c1-28-12-18-19(9-20(34)33(31-18)14-2-3-16(23)17(24)8-14)35-15-4-6-32(7-5-15)21-29-10-13(11-30-21)22(25,26)27/h2-3,8-12,15H,4-7H2,1H3/b28-12+ |
|---|
| InChIKey | ISAYYKMTJTYSCA-KVSWJAHQSA-N |
|---|
| XLogP | 4.44 |
|---|
| TPSA | 85.50 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 527.33 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one 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 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one (CID 91615729) is 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one is C/N=C/c1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one?
The InChIKey is ISAYYKMTJTYSCA-KVSWJAHQSA-N. The full InChI is InChI=1S/C22H19Cl2F3N6O2/c1-28-12-18-19(9-20(34)33(31-18)14-2-3-16(23)17(24)8-14)35-15-4-6-32(7-5-15)21-29-10-13(11-30-21)22(25,26)27/h2-3,8-12,15H,4-7H2,1H3/b28-12+.
What are the key properties of 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one?
2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one has a molecular weight of 527.33 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one is sourced from PubChem (CID 91615729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).