About (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
(1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 4089128) has the molecular formula C22H21N5O6
and a molecular weight of 451.44 g/mol. Its IUPAC name is (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
Molecular Properties
| Compound Name | (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone |
|---|
| PubChem CID | 4089128 |
|---|
| Molecular Formula | C22H21N5O6 |
|---|
| Molecular Weight | 451.44 g/mol |
|---|
| Exact Mass | 451.15 |
|---|
| IUPAC Name | (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone |
|---|
| SMILES | CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(O)c(OC)c3)CC2c2ccccc2O)n1 |
|---|
| InChI | InChI=1S/C22H21N5O6/c1-3-25-12-17(27(31)32)21(24-25)22(30)26-16(14-6-4-5-7-18(14)28)11-15(23-26)13-8-9-19(29)20(10-13)33-2/h4-10,12,16,28-29H,3,11H2,1-2H3 |
|---|
| InChIKey | OXTOCLMDIBMDEE-UHFFFAOYSA-N |
|---|
| XLogP | 3.22 |
|---|
| TPSA | 143.32 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 451.44 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone 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-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 4089128) is (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(O)c(OC)c3)CC2c2ccccc2O)n1.
What is the InChIKey of (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is OXTOCLMDIBMDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6/c1-3-25-12-17(27(31)32)21(24-25)22(30)26-16(14-6-4-5-7-18(14)28)11-15(23-26)13-8-9-19(29)20(10-13)33-2/h4-10,12,16,28-29H,3,11H2,1-2H3.
What are the key properties of (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
(1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 451.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-nitropyrazol-3-yl)-[5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 4089128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).