About 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde (PubChem CID 86613322) has the molecular formula C31H23N5O5S
and a molecular weight of 577.62 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde.
Molecular Properties
| Compound Name | 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde |
|---|
| PubChem CID | 86613322 |
|---|
| Molecular Formula | C31H23N5O5S |
|---|
| Molecular Weight | 577.62 g/mol |
|---|
| Exact Mass | 577.14 |
|---|
| IUPAC Name | 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde |
|---|
| SMILES | CCn1cc(-c2ccnc3c2cc(-c2ccc(C=O)cc2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1 |
|---|
| InChI | InChI=1S/C31H23N5O5S/c1-2-34-19-28(30(33-34)23-12-14-24(15-13-23)36(38)39)26-16-17-32-31-27(26)18-29(22-10-8-21(20-37)9-11-22)35(31)42(40,41)25-6-4-3-5-7-25/h3-20H,2H2,1H3 |
|---|
| InChIKey | OYIGOGQUZWLGOL-UHFFFAOYSA-N |
|---|
| XLogP | 6.21 |
|---|
| TPSA | 129.99 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 577.62 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde 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 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The IUPAC name of 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde (CID 86613322) is 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The canonical SMILES for 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde is CCn1cc(-c2ccnc3c2cc(-c2ccc(C=O)cc2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The InChIKey is OYIGOGQUZWLGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O5S/c1-2-34-19-28(30(33-34)23-12-14-24(15-13-23)36(38)39)26-16-17-32-31-27(26)18-29(22-10-8-21(20-37)9-11-22)35(31)42(40,41)25-6-4-3-5-7-25/h3-20H,2H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde has a molecular weight of 577.62 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde is sourced from PubChem (CID 86613322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).