(3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide

C23H26Cl3N4O+ — CID 69335337

About (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide

(3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69335337) has the molecular formula C23H26Cl3N4O+ and a molecular weight of 480.85 g/mol. Its IUPAC name is (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide
• PubChem CID: 69335337
• Molecular Formula: C23H26Cl3N4O+
• Molecular Weight: 480.85 g/mol
• Exact Mass: 479.12
• IUPAC Name: (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide
• SMILES: C[C@@H]1C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H25Cl3N4O/c1-15-21(23(31)28-30(2)12-4-3-5-13-30)27-29(20-11-10-18(25)14-19(20)26)22(15)16-6-8-17(24)9-7-16/h6-11,14-15,22H,3-5,12-13H2,1-2H3/p+1/t15-,22-/m1/s1
• InChIKey: OEKYQWCBCTYPFX-IVZQSRNASA-O
• XLogP: 5.86
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.85
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide?

The IUPAC name of (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide (CID 69335337) is (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide.

What is the SMILES notation for (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide?

The canonical SMILES for (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide is C[C@@H]1C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide?

The InChIKey is OEKYQWCBCTYPFX-IVZQSRNASA-O. The full InChI is InChI=1S/C23H25Cl3N4O/c1-15-21(23(31)28-30(2)12-4-3-5-13-30)27-29(20-11-10-18(25)14-19(20)26)22(15)16-6-8-17(24)9-7-16/h6-11,14-15,22H,3-5,12-13H2,1-2H3/p+1/t15-,22-/m1/s1.

What are the key properties of (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide?

(3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 480.85 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69335337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).