About 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid
1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid (PubChem CID 139517172) has the molecular formula C25H23ClN8O5
and a molecular weight of 550.96 g/mol. Its IUPAC name is 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid |
|---|
| PubChem CID | 139517172 |
|---|
| Molecular Formula | C25H23ClN8O5 |
|---|
| Molecular Weight | 550.96 g/mol |
|---|
| Exact Mass | 550.15 |
|---|
| IUPAC Name | 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid |
|---|
| SMILES | CCc1c(C(=O)O)cnn1-c1ccc(OCc2nc3c(c(=O)[nH]c(=O)n3Cc3ccc(Cl)cc3)n2CC)nn1 |
|---|
| InChI | InChI=1S/C25H23ClN8O5/c1-3-17-16(24(36)37)11-27-34(17)18-9-10-20(31-30-18)39-13-19-28-22-21(32(19)4-2)23(35)29-25(38)33(22)12-14-5-7-15(26)8-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,36,37)(H,29,35,38) |
|---|
| InChIKey | SGTGLHQMJDTDNO-UHFFFAOYSA-N |
|---|
| XLogP | 2.42 |
|---|
| TPSA | 162.81 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 550.96 |
| LogP ≤ 5 | 2.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid 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-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid (CID 139517172) is 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid is CCc1c(C(=O)O)cnn1-c1ccc(OCc2nc3c(c(=O)[nH]c(=O)n3Cc3ccc(Cl)cc3)n2CC)nn1.
What is the InChIKey of 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid?
The InChIKey is SGTGLHQMJDTDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O5/c1-3-17-16(24(36)37)11-27-34(17)18-9-10-20(31-30-18)39-13-19-28-22-21(32(19)4-2)23(35)29-25(38)33(22)12-14-5-7-15(26)8-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,36,37)(H,29,35,38).
What are the key properties of 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid?
1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 550.96 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 139517172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).