About (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
(E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine (PubChem CID 25156929) has the molecular formula C17H13Cl2F3N4O2S
and a molecular weight of 465.28 g/mol. Its IUPAC name is (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine.
Molecular Properties
| Compound Name | (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine |
|---|
| PubChem CID | 25156929 |
|---|
| Molecular Formula | C17H13Cl2F3N4O2S |
|---|
| Molecular Weight | 465.28 g/mol |
|---|
| Exact Mass | 464.01 |
|---|
| IUPAC Name | (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine |
|---|
| SMILES | Cc1ccc(Cl)c(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)c1 |
|---|
| InChI | InChI=1S/C17H13Cl2F3N4O2S/c1-9-3-4-12(18)13(5-9)28-15-11(14(17(20,21)22)25-26(15)2)7-24-27-8-10-6-23-16(19)29-10/h3-7H,8H2,1-2H3/b24-7+ |
|---|
| InChIKey | ZIKMEAOCHPLEED-HCBMXOAHSA-N |
|---|
| XLogP | 5.85 |
|---|
| TPSA | 61.53 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 465.28 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine 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 (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?
The IUPAC name of (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine (CID 25156929) is (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?
The canonical SMILES for (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine is Cc1ccc(Cl)c(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)c1.
What is the InChIKey of (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?
The InChIKey is ZIKMEAOCHPLEED-HCBMXOAHSA-N. The full InChI is InChI=1S/C17H13Cl2F3N4O2S/c1-9-3-4-12(18)13(5-9)28-15-11(14(17(20,21)22)25-26(15)2)7-24-27-8-10-6-23-16(19)29-10/h3-7H,8H2,1-2H3/b24-7+.
What are the key properties of (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?
(E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine has a molecular weight of 465.28 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine is sourced from PubChem (CID 25156929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).