4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde

C31H22FN5O5S — CID 90936638

About 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde

4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde (PubChem CID 90936638) has the molecular formula C31H22FN5O5S and a molecular weight of 595.61 g/mol. Its IUPAC name is 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde.

Molecular Properties

• Compound Name: 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
• PubChem CID: 90936638
• Molecular Formula: C31H22FN5O5S
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.13
• IUPAC Name: 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
• SMILES: CCn1cc(-c2c(S(=O)(=O)c3ccccc3)cnc3[nH]c(-c4ccc(C=O)c(F)c4)cc23)c(-c2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C31H22FN5O5S/c1-2-36-17-25(30(35-36)19-10-12-22(13-11-19)37(39)40)29-24-15-27(20-8-9-21(18-38)26(32)14-20)34-31(24)33-16-28(29)43(41,42)23-6-4-3-5-7-23/h3-18H,2H2,1H3,(H,33,34)
• InChIKey: KXPPJVRIJSZGIS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 140.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde (CID 90936638) is 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde.

What is the SMILES notation for 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?

The canonical SMILES for 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde is CCn1cc(-c2c(S(=O)(=O)c3ccccc3)cnc3[nH]c(-c4ccc(C=O)c(F)c4)cc23)c(-c2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?

The InChIKey is KXPPJVRIJSZGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN5O5S/c1-2-36-17-25(30(35-36)19-10-12-22(13-11-19)37(39)40)29-24-15-27(20-8-9-21(18-38)26(32)14-20)34-31(24)33-16-28(29)43(41,42)23-6-4-3-5-7-23/h3-18H,2H2,1H3,(H,33,34).

What are the key properties of 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?

4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde has a molecular weight of 595.61 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde is sourced from PubChem (CID 90936638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).