About [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone
[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 72843079) has the molecular formula C22H32N4O3
and a molecular weight of 400.52 g/mol. Its IUPAC name is [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone.
Molecular Properties
| Compound Name | [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone |
|---|
| PubChem CID | 72843079 |
|---|
| Molecular Formula | C22H32N4O3 |
|---|
| Molecular Weight | 400.52 g/mol |
|---|
| Exact Mass | 400.25 |
|---|
| IUPAC Name | [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone |
|---|
| SMILES | COCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2[nH]nc(-c3ccccc3)c2C)C1 |
|---|
| InChI | InChI=1S/C22H32N4O3/c1-16-20(19-7-5-4-6-8-19)23-24-21(16)22(28)26-13-17(11-18(14-26)15-27)12-25(2)9-10-29-3/h4-8,17-18,27H,9-15H2,1-3H3,(H,23,24)/t17-,18+/m1/s1 |
|---|
| InChIKey | JFXJQMXFMVUFFS-MSOLQXFVSA-N |
|---|
| XLogP | 2.03 |
|---|
| TPSA | 81.69 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 400.52 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-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 [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone (CID 72843079) is [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone is COCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2[nH]nc(-c3ccccc3)c2C)C1.
What is the InChIKey of [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is JFXJQMXFMVUFFS-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-16-20(19-7-5-4-6-8-19)23-24-21(16)22(28)26-13-17(11-18(14-26)15-27)12-25(2)9-10-29-3/h4-8,17-18,27H,9-15H2,1-3H3,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone?
[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 400.52 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methyl-3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 72843079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).