About 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde (PubChem CID 87649300) has the molecular formula C31H22FN5O5S
and a molecular weight of 595.61 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde.
Molecular Properties
| Compound Name | 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde |
|---|
| PubChem CID | 87649300 |
|---|
| Molecular Formula | C31H22FN5O5S |
|---|
| Molecular Weight | 595.61 g/mol |
|---|
| Exact Mass | 595.13 |
|---|
| IUPAC Name | 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde |
|---|
| SMILES | CCn1cc(-c2ccnc3c2cc(-c2ccc(F)c(C=O)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1 |
|---|
| InChI | InChI=1S/C31H22FN5O5S/c1-2-35-18-27(30(34-35)20-8-11-23(12-9-20)37(39)40)25-14-15-33-31-26(25)17-29(21-10-13-28(32)22(16-21)19-38)36(31)43(41,42)24-6-4-3-5-7-24/h3-19H,2H2,1H3 |
|---|
| InChIKey | UBWREJMQQDUTRU-UHFFFAOYSA-N |
|---|
| XLogP | 6.35 |
|---|
| TPSA | 129.99 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 595.61 |
| LogP ≤ 5 | 6.35 |
| 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 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde 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 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
The IUPAC name of 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde (CID 87649300) is 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
The canonical SMILES for 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde is CCn1cc(-c2ccnc3c2cc(-c2ccc(F)c(C=O)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
The InChIKey is UBWREJMQQDUTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN5O5S/c1-2-35-18-27(30(34-35)20-8-11-23(12-9-20)37(39)40)25-14-15-33-31-26(25)17-29(21-10-13-28(32)22(16-21)19-38)36(31)43(41,42)24-6-4-3-5-7-24/h3-19H,2H2,1H3.
What are the key properties of 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde has a molecular weight of 595.61 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde is sourced from PubChem (CID 87649300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).