About 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde
3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde (PubChem CID 87650385) has the molecular formula C32H25N5O5S
and a molecular weight of 591.65 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde.
Molecular Properties
| Compound Name | 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde |
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| PubChem CID | 87650385 |
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| Molecular Formula | C32H25N5O5S |
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| Molecular Weight | 591.65 g/mol |
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| Exact Mass | 591.16 |
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| IUPAC Name | 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde |
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| SMILES | CCn1cc(-c2ccnc3c2cc(-c2cc(C=O)ccc2C)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1 |
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| InChI | InChI=1S/C32H25N5O5S/c1-3-35-19-29(31(34-35)23-11-13-24(14-12-23)37(39)40)26-15-16-33-32-28(26)18-30(27-17-22(20-38)10-9-21(27)2)36(32)43(41,42)25-7-5-4-6-8-25/h4-20H,3H2,1-2H3 |
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| InChIKey | XNUDZPYPHRALEE-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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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 | 591.65 |
| LogP ≤ 5 | 6.52 |
| 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 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde?
The IUPAC name of 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde (CID 87650385) is 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde?
The canonical SMILES for 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde is CCn1cc(-c2ccnc3c2cc(-c2cc(C=O)ccc2C)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde?
The InChIKey is XNUDZPYPHRALEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O5S/c1-3-35-19-29(31(34-35)23-11-13-24(14-12-23)37(39)40)26-15-16-33-32-28(26)18-30(27-17-22(20-38)10-9-21(27)2)36(32)43(41,42)25-7-5-4-6-8-25/h4-20H,3H2,1-2H3.
What are the key properties of 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde?
3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde has a molecular weight of 591.65 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde is sourced from PubChem (CID 87650385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).