4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide

C24H27BrFN5S — CID 19291696

About 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide

4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19291696) has the molecular formula C24H27BrFN5S and a molecular weight of 516.48 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide
• PubChem CID: 19291696
• Molecular Formula: C24H27BrFN5S
• Molecular Weight: 516.48 g/mol
• Exact Mass: 515.12
• IUPAC Name: 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide
• SMILES: Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)N1CCN(Cc2ccccc2Br)CC1
• InChI: InChI=1S/C24H27BrFN5S/c1-17-23(18(2)31(28-17)15-19-7-9-21(26)10-8-19)27-24(32)30-13-11-29(12-14-30)16-20-5-3-4-6-22(20)25/h3-10H,11-16H2,1-2H3,(H,27,32)
• InChIKey: KLSBETDHCDLWKL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	4.96
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-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide (CID 19291696) is 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)N1CCN(Cc2ccccc2Br)CC1.

What is the InChIKey of 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide?

The InChIKey is KLSBETDHCDLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN5S/c1-17-23(18(2)31(28-17)15-19-7-9-21(26)10-8-19)27-24(32)30-13-11-29(12-14-30)16-20-5-3-4-6-22(20)25/h3-10H,11-16H2,1-2H3,(H,27,32).

What are the key properties of 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide?

4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 516.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).