1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone

C24H34N6O4S — CID 53336912

About 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 53336912) has the molecular formula C24H34N6O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 53336912
• Molecular Formula: C24H34N6O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.24
• IUPAC Name: 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
• SMILES: CCn1cc(C(=O)N2CCN(C(C)=O)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1
• InChI: InChI=1S/C24H34N6O4S/c1-5-29-17-21(24(32)28-11-9-26(10-12-28)20(4)31)23(25-29)35(33,34)30-15-13-27(14-16-30)22-8-6-7-18(2)19(22)3/h6-8,17H,5,9-16H2,1-4H3
• InChIKey: ADNSWMMTMDNJFE-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 99.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone (CID 53336912) is 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone is CCn1cc(C(=O)N2CCN(C(C)=O)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1.

What is the InChIKey of 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is ADNSWMMTMDNJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O4S/c1-5-29-17-21(24(32)28-11-9-26(10-12-28)20(4)31)23(25-29)35(33,34)30-15-13-27(14-16-30)22-8-6-7-18(2)19(22)3/h6-8,17H,5,9-16H2,1-4H3.

What are the key properties of 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone?

1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 502.64 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53336912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).