About 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde (PubChem CID 86613329) has the molecular formula C31H22FN5O5S
and a molecular weight of 595.61 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]-2-fluorobenzaldehyde.
Molecular Properties
| Compound Name | 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde |
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| PubChem CID | 86613329 |
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| Molecular Formula | C31H22FN5O5S |
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| Molecular Weight | 595.61 g/mol |
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| Exact Mass | 595.13 |
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| IUPAC Name | 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde |
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| SMILES | CCn1cc(-c2ccnc3c2cc(-c2ccc(C=O)c(F)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1 |
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| InChI | InChI=1S/C31H22FN5O5S/c1-2-35-18-27(30(34-35)20-10-12-23(13-11-20)37(39)40)25-14-15-33-31-26(25)17-29(21-8-9-22(19-38)28(32)16-21)36(31)43(41,42)24-6-4-3-5-7-24/h3-19H,2H2,1H3 |
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| InChIKey | QXFWIVCKGZMOJO-UHFFFAOYSA-N |
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| XLogP | 6.35 |
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| TPSA | 129.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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]-2-fluorobenzaldehyde?
The IUPAC name of 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde (CID 86613329) is 4-[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 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
The canonical SMILES for 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde is CCn1cc(-c2ccnc3c2cc(-c2ccc(C=O)c(F)c2)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]-2-fluorobenzaldehyde?
The InChIKey is QXFWIVCKGZMOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN5O5S/c1-2-35-18-27(30(34-35)20-10-12-23(13-11-20)37(39)40)25-14-15-33-31-26(25)17-29(21-8-9-22(19-38)28(32)16-21)36(31)43(41,42)24-6-4-3-5-7-24/h3-19H,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]-2-fluorobenzaldehyde?
4-[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 4-[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 86613329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).