2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone

C27H28N4OS — CID 59564554

About 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone (PubChem CID 59564554) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 59564554
• Molecular Formula: C27H28N4OS
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.20
• IUPAC Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone
• SMILES: Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccc(-c4ccccc4)s3)CC2)n1
• InChI: InChI=1S/C27H28N4OS/c1-20-18-21(2)31(28-20)19-27(32)30-16-14-29(15-17-30)24-11-7-6-10-23(24)26-13-12-25(33-26)22-8-4-3-5-9-22/h3-13,18H,14-17,19H2,1-2H3
• InChIKey: ZARSGYNHNCIWII-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone (CID 59564554) is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccc(-c4ccccc4)s3)CC2)n1.

What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone?

The InChIKey is ZARSGYNHNCIWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-20-18-21(2)31(28-20)19-27(32)30-16-14-29(15-17-30)24-11-7-6-10-23(24)26-13-12-25(33-26)22-8-4-3-5-9-22/h3-13,18H,14-17,19H2,1-2H3.

What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone?

2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 456.62 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59564554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).