4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

C22H23F2N5S — CID 19574387

About 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19574387) has the molecular formula C22H23F2N5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• PubChem CID: 19574387
• Molecular Formula: C22H23F2N5S
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.16
• IUPAC Name: 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• SMILES: Fc1ccc(Cn2cc(NC(=S)N3CCN(Cc4cccc(F)c4)CC3)cn2)cc1
• InChI: InChI=1S/C22H23F2N5S/c23-19-6-4-17(5-7-19)15-29-16-21(13-25-29)26-22(30)28-10-8-27(9-11-28)14-18-2-1-3-20(24)12-18/h1-7,12-13,16H,8-11,14-15H2,(H,26,30)
• InChIKey: DNLDMUPQNRYGPG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19574387) is 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is Fc1ccc(Cn2cc(NC(=S)N3CCN(Cc4cccc(F)c4)CC3)cn2)cc1.

What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The InChIKey is DNLDMUPQNRYGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5S/c23-19-6-4-17(5-7-19)15-29-16-21(13-25-29)26-22(30)28-10-8-27(9-11-28)14-18-2-1-3-20(24)12-18/h1-7,12-13,16H,8-11,14-15H2,(H,26,30).

What are the key properties of 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 427.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).