About N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 166634991) has the molecular formula C25H32N3O9PS
and a molecular weight of 581.58 g/mol. Its IUPAC name is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
Molecular Properties
| Compound Name | N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide |
|---|
| PubChem CID | 166634991 |
|---|
| Molecular Formula | C25H32N3O9PS |
|---|
| Molecular Weight | 581.58 g/mol |
|---|
| Exact Mass | 581.16 |
|---|
| IUPAC Name | N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide |
|---|
| SMILES | CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)CO)c2)n1)OCC |
|---|
| InChI | InChI=1S/C25H32N3O9PS/c1-5-34-38(31,35-6-2)17-28-12-11-24(27-28)26-25(30)19-13-21(36-18(3)16-29)15-22(14-19)37-20-7-9-23(10-8-20)39(4,32)33/h7-15,18,29H,5-6,16-17H2,1-4H3,(H,26,27,30)/t18-/m0/s1 |
|---|
| InChIKey | HRWWSLOOYSKNMT-SFHVURJKSA-N |
|---|
| XLogP | 4.31 |
|---|
| TPSA | 155.28 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 581.58 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide 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 N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (CID 166634991) is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)CO)c2)n1)OCC.
What is the InChIKey of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is HRWWSLOOYSKNMT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N3O9PS/c1-5-34-38(31,35-6-2)17-28-12-11-24(27-28)26-25(30)19-13-21(36-18(3)16-29)15-22(14-19)37-20-7-9-23(10-8-20)39(4,32)33/h7-15,18,29H,5-6,16-17H2,1-4H3,(H,26,27,30)/t18-/m0/s1.
What are the key properties of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 581.58 g/mol, XLogP of 4.31, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 166634991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).