1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C23H28FN5O3 — CID 55802531

About 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 55802531) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
• PubChem CID: 55802531
• Molecular Formula: C23H28FN5O3
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.22
• IUPAC Name: 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
• SMILES: Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1
• InChI: InChI=1S/C23H28FN5O3/c1-16-20(17(2)29(25-16)19-7-5-18(24)6-8-19)15-21(30)26-11-13-28(14-12-26)23(32)22(31)27-9-3-4-10-27/h5-8H,3-4,9-15H2,1-2H3
• InChIKey: SDFJXGMSGAOHRM-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 78.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?

The IUPAC name of 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 55802531) is 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

What is the SMILES notation for 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?

The canonical SMILES for 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1.

What is the InChIKey of 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?

The InChIKey is SDFJXGMSGAOHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-16-20(17(2)29(25-16)19-7-5-18(24)6-8-19)15-21(30)26-11-13-28(14-12-26)23(32)22(31)27-9-3-4-10-27/h5-8H,3-4,9-15H2,1-2H3.

What are the key properties of 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?

1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 441.51 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 55802531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).