4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde

C31H22FN5O5S — CID 86613329

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
• PubChem CID: 86613329
• Molecular Formula: C31H22FN5O5S
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.13
• IUPAC Name: 4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
• SMILES: CCn1cc(-c2ccnc3c2cc(-c2ccc(C=O)c(F)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C31H22FN5O5S/c1-2-35-18-27(30(34-35)20-10-12-23(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
• InChIKey: QXFWIVCKGZMOJO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 129.99 Ų
• 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'}

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).