About ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate
ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate (PubChem CID 102496512) has the molecular formula C40H32N6O7S
and a molecular weight of 740.80 g/mol. Its IUPAC name is ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate.
Molecular Properties
| Compound Name | ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate |
|---|
| PubChem CID | 102496512 |
|---|
| Molecular Formula | C40H32N6O7S |
|---|
| Molecular Weight | 740.80 g/mol |
|---|
| Exact Mass | 740.21 |
|---|
| IUPAC Name | ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate |
|---|
| SMILES | CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1 |
|---|
| InChI | InChI=1S/C40H32N6O7S/c1-2-53-40(50)35(38(48)28-17-10-5-11-18-28)44-43-30-19-12-20-31(25-30)46-36(26-13-6-3-7-14-26)33(37(47)27-15-8-4-9-16-27)34(45-46)39(49)42-29-21-23-32(24-22-29)54(41,51)52/h3-25,43H,2H2,1H3,(H,42,49)(H2,41,51,52)/b44-35+ |
|---|
| InChIKey | JMNRPGJWDNPKHW-HJZXASKDSA-N |
|---|
| XLogP | 5.88 |
|---|
| TPSA | 191.91 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 54 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 740.80 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate 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 ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate (CID 102496512) is ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate is CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate?
The InChIKey is JMNRPGJWDNPKHW-HJZXASKDSA-N. The full InChI is InChI=1S/C40H32N6O7S/c1-2-53-40(50)35(38(48)28-17-10-5-11-18-28)44-43-30-19-12-20-31(25-30)46-36(26-13-6-3-7-14-26)33(37(47)27-15-8-4-9-16-27)34(45-46)39(49)42-29-21-23-32(24-22-29)54(41,51)52/h3-25,43H,2H2,1H3,(H,42,49)(H2,41,51,52)/b44-35+.
What are the key properties of ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate?
ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate has a molecular weight of 740.80 g/mol, XLogP of 5.88, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[3-[4-benzoyl-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazol-1-yl]phenyl]hydrazinylidene]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 102496512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).