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

C35H32N6O5S — CID 90979386

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

4-[[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine (PubChem CID 90979386) has the molecular formula C35H32N6O5S and a molecular weight of 648.75 g/mol. Its IUPAC name is 4-[[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine
• PubChem CID: 90979386
• Molecular Formula: C35H32N6O5S
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.22
• IUPAC Name: 4-[[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine
• SMILES: CCn1cc(-c2c(S(=O)(=O)c3ccccc3)cnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C35H32N6O5S/c1-2-40-23-30(34(38-40)25-11-13-27(14-12-25)41(42)43)33-29-20-31(26-8-6-7-24(19-26)22-39-15-17-46-18-16-39)37-35(29)36-21-32(33)47(44,45)28-9-4-3-5-10-28/h3-14,19-21,23H,2,15-18,22H2,1H3,(H,36,37)
• InChIKey: MWTQKLPLSASUHO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 136.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine?

The IUPAC name of 4-[[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine (CID 90979386) is 4-[[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine.

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

The canonical SMILES for 4-[[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine is CCn1cc(-c2c(S(=O)(=O)c3ccccc3)cnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc([N+](=O)[O-])cc2)n1.

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

The InChIKey is MWTQKLPLSASUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O5S/c1-2-40-23-30(34(38-40)25-11-13-27(14-12-25)41(42)43)33-29-20-31(26-8-6-7-24(19-26)22-39-15-17-46-18-16-39)37-35(29)36-21-32(33)47(44,45)28-9-4-3-5-10-28/h3-14,19-21,23H,2,15-18,22H2,1H3,(H,36,37).

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

4-[[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine has a molecular weight of 648.75 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 90979386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).