4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide

C24H25Cl2F2N5S — CID 19574306

About 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide

4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19574306) has the molecular formula C24H25Cl2F2N5S and a molecular weight of 524.47 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide
• PubChem CID: 19574306
• Molecular Formula: C24H25Cl2F2N5S
• Molecular Weight: 524.47 g/mol
• Exact Mass: 523.12
• IUPAC Name: 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide
• SMILES: Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1
• InChI: InChI=1S/C24H25Cl2F2N5S/c1-15-23(16(2)33(30-15)14-19-20(25)4-3-5-22(19)28)29-24(34)32-10-8-31(9-11-32)13-17-6-7-18(27)12-21(17)26/h3-7,12H,8-11,13-14H2,1-2H3,(H,29,34)
• InChIKey: NRIJWAGDLYXHAU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	5.65
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-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide (CID 19574306) is 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1.

What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide?

The InChIKey is NRIJWAGDLYXHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F2N5S/c1-15-23(16(2)33(30-15)14-19-20(25)4-3-5-22(19)28)29-24(34)32-10-8-31(9-11-32)13-17-6-7-18(27)12-21(17)26/h3-7,12H,8-11,13-14H2,1-2H3,(H,29,34).

What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide?

4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 524.47 g/mol, XLogP of 5.65, 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-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).