2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile

C32H30N6O2S — CID 4701216

About 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile

2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 4701216) has the molecular formula C32H30N6O2S and a molecular weight of 562.70 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 4701216
• Molecular Formula: C32H30N6O2S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: CC1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)c3nc4ccccc4n3C)c2)C1
• InChI: InChI=1S/C32H30N6O2S/c1-23-10-9-17-37(21-23)41(39,40)28-14-8-11-24(19-28)31-26(22-38(35-31)27-12-4-3-5-13-27)18-25(20-33)32-34-29-15-6-7-16-30(29)36(32)2/h3-8,11-16,18-19,22-23H,9-10,17,21H2,1-2H3
• InChIKey: YOBOVAWPFVWLGS-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 96.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 4701216) is 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile is CC1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)c3nc4ccccc4n3C)c2)C1.

What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The InChIKey is YOBOVAWPFVWLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2S/c1-23-10-9-17-37(21-23)41(39,40)28-14-8-11-24(19-28)31-26(22-38(35-31)27-12-4-3-5-13-27)18-25(20-33)32-34-29-15-6-7-16-30(29)36(32)2/h3-8,11-16,18-19,22-23H,9-10,17,21H2,1-2H3.

What are the key properties of 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?

2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 562.70 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 4701216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).