About [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 10322807) has the molecular formula C20H21ClN5O5P
and a molecular weight of 477.85 g/mol. Its IUPAC name is [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate |
|---|
| PubChem CID | 10322807 |
|---|
| Molecular Formula | C20H21ClN5O5P |
|---|
| Molecular Weight | 477.85 g/mol |
|---|
| Exact Mass | 477.10 |
|---|
| IUPAC Name | [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate |
|---|
| SMILES | O=C(COP(=O)(O)O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1 |
|---|
| InChI | InChI=1S/C20H21ClN5O5P/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(27)11-31-32(28,29)30/h1-5,8,12,14H,6-7,9-11H2,(H,24,25)(H2,28,29,30) |
|---|
| InChIKey | OIDUVLVEWLBCMN-UHFFFAOYSA-N |
|---|
| XLogP | 3.00 |
|---|
| TPSA | 141.53 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 477.85 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate 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 [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The IUPAC name of [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate (CID 10322807) is [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The canonical SMILES for [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate is O=C(COP(=O)(O)O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The InChIKey is OIDUVLVEWLBCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN5O5P/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(27)11-31-32(28,29)30/h1-5,8,12,14H,6-7,9-11H2,(H,24,25)(H2,28,29,30).
What are the key properties of [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 477.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 10322807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).