(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride

C22H24Cl4N4S — CID 87698545

About (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride

(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride (PubChem CID 87698545) has the molecular formula C22H24Cl4N4S and a molecular weight of 518.34 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride.

Molecular Properties

• Compound Name: (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride
• PubChem CID: 87698545
• Molecular Formula: C22H24Cl4N4S
• Molecular Weight: 518.34 g/mol
• Exact Mass: 516.05
• IUPAC Name: (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride
• SMILES: C[C@H]1C(C(=S)NN2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1.Cl
• InChI: InChI=1S/C22H23Cl3N4S.ClH/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15;/h5-10,13-14,21H,2-4,11-12H2,1H3,(H,27,30);1H/t14-,21+;/m0./s1
• InChIKey: JYCWTTVJENKNMO-ZOLBUBSWSA-N
• XLogP: 6.94
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.34
LogP ≤ 5	6.94
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 (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride?

The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride (CID 87698545) is (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride.

What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride?

The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride is C[C@H]1C(C(=S)NN2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1.Cl.

What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride?

The InChIKey is JYCWTTVJENKNMO-ZOLBUBSWSA-N. The full InChI is InChI=1S/C22H23Cl3N4S.ClH/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15;/h5-10,13-14,21H,2-4,11-12H2,1H3,(H,27,30);1H/t14-,21+;/m0./s1.

What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride?

(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride has a molecular weight of 518.34 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride is sourced from PubChem (CID 87698545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).