4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide

C22H21Cl3FN5S — CID 19574321

About 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide

4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide (PubChem CID 19574321) has the molecular formula C22H21Cl3FN5S and a molecular weight of 512.87 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
• PubChem CID: 19574321
• Molecular Formula: C22H21Cl3FN5S
• Molecular Weight: 512.87 g/mol
• Exact Mass: 511.06
• IUPAC Name: 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
• SMILES: Fc1ccc(CN2CCN(C(=S)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)CC2)c(Cl)c1
• InChI: InChI=1S/C22H21Cl3FN5S/c23-18-2-1-3-19(24)17(18)14-31-7-6-21(28-31)27-22(32)30-10-8-29(9-11-30)13-15-4-5-16(26)12-20(15)25/h1-7,12H,8-11,13-14H2,(H,27,28,32)
• InChIKey: YQCPISZGNQKVAN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.87
LogP ≤ 5	5.55
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-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide (CID 19574321) is 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide is Fc1ccc(CN2CCN(C(=S)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)CC2)c(Cl)c1.

What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?

The InChIKey is YQCPISZGNQKVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3FN5S/c23-18-2-1-3-19(24)17(18)14-31-7-6-21(28-31)27-22(32)30-10-8-29(9-11-30)13-15-4-5-16(26)12-20(15)25/h1-7,12H,8-11,13-14H2,(H,27,28,32).

What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?

4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide has a molecular weight of 512.87 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).