About (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 25163418) has the molecular formula C30H30N4O5
and a molecular weight of 526.59 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide |
|---|
| PubChem CID | 25163418 |
|---|
| Molecular Formula | C30H30N4O5 |
|---|
| Molecular Weight | 526.59 g/mol |
|---|
| Exact Mass | 526.22 |
|---|
| IUPAC Name | (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide |
|---|
| SMILES | COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)c1 |
|---|
| InChI | InChI=1S/C30H30N4O5/c1-33(20-28(35)31-23-9-8-12-25(18-23)37-2)29(36)16-14-22-19-34(24-10-6-5-7-11-24)32-30(22)21-13-15-26(38-3)27(17-21)39-4/h5-19H,20H2,1-4H3,(H,31,35)/b16-14+ |
|---|
| InChIKey | RKFZVXVMXGZYIB-JQIJEIRASA-N |
|---|
| XLogP | 4.68 |
|---|
| TPSA | 94.92 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 526.59 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide 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-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 25163418) is (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide is COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is RKFZVXVMXGZYIB-JQIJEIRASA-N. The full InChI is InChI=1S/C30H30N4O5/c1-33(20-28(35)31-23-9-8-12-25(18-23)37-2)29(36)16-14-22-19-34(24-10-6-5-7-11-24)32-30(22)21-13-15-26(38-3)27(17-21)39-4/h5-19H,20H2,1-4H3,(H,31,35)/b16-14+.
What are the key properties of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 526.59 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 25163418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).