About (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile
(E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 177248135) has the molecular formula C18H13ClF3N5O
and a molecular weight of 407.78 g/mol. Its IUPAC name is (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile.
Molecular Properties
| Compound Name | (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile |
|---|
| PubChem CID | 177248135 |
|---|
| Molecular Formula | C18H13ClF3N5O |
|---|
| Molecular Weight | 407.78 g/mol |
|---|
| Exact Mass | 407.08 |
|---|
| IUPAC Name | (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile |
|---|
| SMILES | Cc1cc(/C=C/C#N)c(C(F)(F)F)c(C)c1Oc1nc(Cl)nc2nn(C)cc12 |
|---|
| InChI | InChI=1S/C18H13ClF3N5O/c1-9-7-11(5-4-6-23)13(18(20,21)22)10(2)14(9)28-16-12-8-27(3)26-15(12)24-17(19)25-16/h4-5,7-8H,1-3H3/b5-4+ |
|---|
| InChIKey | KQFGNUWAPCYXLN-SNAWJCMRSA-N |
|---|
| XLogP | 4.98 |
|---|
| TPSA | 76.62 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 407.78 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile 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)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 177248135) is (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)c(C(F)(F)F)c(C)c1Oc1nc(Cl)nc2nn(C)cc12.
What is the InChIKey of (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is KQFGNUWAPCYXLN-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c1-9-7-11(5-4-6-23)13(18(20,21)22)10(2)14(9)28-16-12-8-27(3)26-15(12)24-17(19)25-16/h4-5,7-8H,1-3H3/b5-4+.
What are the key properties of (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 407.78 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 177248135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).