2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C19H21N5O5S — CID 108568395

About 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 108568395) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
• PubChem CID: 108568395
• Molecular Formula: C19H21N5O5S
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.13
• IUPAC Name: 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
• SMILES: Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1
• InChI: InChI=1S/C19H21N5O5S/c1-12-17(13(2)21-20-12)30(28,29)23-9-7-22(8-10-23)16(25)11-24-18(26)14-5-3-4-6-15(14)19(24)27/h3-6H,7-11H2,1-2H3,(H,20,21)
• InChIKey: UJGWENSRKANGRI-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 123.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 108568395) is 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1.

What is the InChIKey of 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The InChIKey is UJGWENSRKANGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-12-17(13(2)21-20-12)30(28,29)23-9-7-22(8-10-23)16(25)11-24-18(26)14-5-3-4-6-15(14)19(24)27/h3-6H,7-11H2,1-2H3,(H,20,21).

What are the key properties of 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 431.47 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 108568395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).