2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide

C21H21Cl2FN4S — CID 15952294

About 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide

2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide (PubChem CID 15952294) has the molecular formula C21H21Cl2FN4S and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide
• PubChem CID: 15952294
• Molecular Formula: C21H21Cl2FN4S
• Molecular Weight: 451.40 g/mol
• Exact Mass: 450.08
• IUPAC Name: 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide
• SMILES: Fc1ccc(C2CC(C(=S)NN3CCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C21H21Cl2FN4S/c22-15-6-9-19(17(23)12-15)28-20(14-4-7-16(24)8-5-14)13-18(25-28)21(29)26-27-10-2-1-3-11-27/h4-9,12,20H,1-3,10-11,13H2,(H,26,29)
• InChIKey: WTLIMGJEAFMXBC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.40
LogP ≤ 5	5.76
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 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide?

The IUPAC name of 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide (CID 15952294) is 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide.

What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide?

The canonical SMILES for 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide is Fc1ccc(C2CC(C(=S)NN3CCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide?

The InChIKey is WTLIMGJEAFMXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN4S/c22-15-6-9-19(17(23)12-15)28-20(14-4-7-16(24)8-5-14)13-18(25-28)21(29)26-27-10-2-1-3-11-27/h4-9,12,20H,1-3,10-11,13H2,(H,26,29).

What are the key properties of 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide?

2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide has a molecular weight of 451.40 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide is sourced from PubChem (CID 15952294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).