2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one

C28H33N5O5S — CID 146569068

About 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one (PubChem CID 146569068) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one
• PubChem CID: 146569068
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one
• SMILES: CC(C)(O)C(=O)N1CCC(CCc2c(-c3cccc(S(C)(=O)=O)c3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
• InChI: InChI=1S/C28H33N5O5S/c1-28(2,36)26(35)32-15-13-18(14-16-32)11-12-21-24(19-7-6-8-20(17-19)39(3,37)38)31-33(25(21)34)27-29-22-9-4-5-10-23(22)30-27/h4-10,17-18,31,36H,11-16H2,1-3H3,(H,29,30)
• InChIKey: CBOUNFFAFAQVFU-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 141.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one (CID 146569068) is 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one is CC(C)(O)C(=O)N1CCC(CCc2c(-c3cccc(S(C)(=O)=O)c3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one?

The InChIKey is CBOUNFFAFAQVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-28(2,36)26(35)32-15-13-18(14-16-32)11-12-21-24(19-7-6-8-20(17-19)39(3,37)38)31-33(25(21)34)27-29-22-9-4-5-10-23(22)30-27/h4-10,17-18,31,36H,11-16H2,1-3H3,(H,29,30).

What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one?

2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one has a molecular weight of 551.67 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 146569068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).