About [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate
[1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate (PubChem CID 46933649) has the molecular formula C34H24N4O5
and a molecular weight of 568.59 g/mol. Its IUPAC name is [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate.
Molecular Properties
| Compound Name | [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate |
|---|
| PubChem CID | 46933649 |
|---|
| Molecular Formula | C34H24N4O5 |
|---|
| Molecular Weight | 568.59 g/mol |
|---|
| Exact Mass | 568.17 |
|---|
| IUPAC Name | [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate |
|---|
| SMILES | CC(=O)Oc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1 |
|---|
| InChI | InChI=1S/C34H24N4O5/c1-21(39)42-31-13-7-6-12-27(31)34(41)43-32-17-16-23-9-4-5-11-26(23)28(32)20-35-38-33(40)30-19-29(36-37-30)25-15-14-22-8-2-3-10-24(22)18-25/h2-20H,1H3,(H,36,37)(H,38,40)/b35-20+ |
|---|
| InChIKey | ICQQXCFFGHOVQV-JEPNHJGPSA-N |
|---|
| XLogP | 6.29 |
|---|
| TPSA | 122.74 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 568.59 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 2 |
| 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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate 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-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate?
The IUPAC name of [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate (CID 46933649) is [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate?
The canonical SMILES for [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1.
What is the InChIKey of [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate?
The InChIKey is ICQQXCFFGHOVQV-JEPNHJGPSA-N. The full InChI is InChI=1S/C34H24N4O5/c1-21(39)42-31-13-7-6-12-27(31)34(41)43-32-17-16-23-9-4-5-11-26(23)28(32)20-35-38-33(40)30-19-29(36-37-30)25-15-14-22-8-2-3-10-24(22)18-25/h2-20H,1H3,(H,36,37)(H,38,40)/b35-20+.
What are the key properties of [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate?
[1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate has a molecular weight of 568.59 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 46933649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).