3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C31H30N4O5S2 — CID 4701031

About 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 4701031) has the molecular formula C31H30N4O5S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
• PubChem CID: 4701031
• Molecular Formula: C31H30N4O5S2
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.17
• IUPAC Name: 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
• SMILES: Cc1ccc(S(=O)(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1
• InChI: InChI=1S/C31H30N4O5S2/c1-22-12-14-28(15-13-22)41(36,37)30(18-32)17-26-21-35(27-9-5-4-6-10-27)33-31(26)25-8-7-11-29(16-25)42(38,39)34-19-23(2)40-24(3)20-34/h4-17,21,23-24H,19-20H2,1-3H3
• InChIKey: ZTXCLRWWXYDYMF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 122.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

The IUPAC name of 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 4701031) is 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

What is the SMILES notation for 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

The canonical SMILES for 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1.

What is the InChIKey of 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

The InChIKey is ZTXCLRWWXYDYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S2/c1-22-12-14-28(15-13-22)41(36,37)30(18-32)17-26-21-35(27-9-5-4-6-10-27)33-31(26)25-8-7-11-29(16-25)42(38,39)34-19-23(2)40-24(3)20-34/h4-17,21,23-24H,19-20H2,1-3H3.

What are the key properties of 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 602.74 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 4701031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).