3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C31H37Cl3N4O5S — CID 87639889

About 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 87639889) has the molecular formula C31H37Cl3N4O5S and a molecular weight of 684.09 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
• PubChem CID: 87639889
• Molecular Formula: C31H37Cl3N4O5S
• Molecular Weight: 684.09 g/mol
• Exact Mass: 682.16
• IUPAC Name: 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C21H21Cl3N4O.C10H16O4S/c22-15-6-4-14(5-7-15)20-13-18(21(29)26-27-10-2-1-3-11-27)25-28(20)19-9-8-16(23)12-17(19)24;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-9,12,20H,1-3,10-11,13H2,(H,26,29);7H,3-6H2,1-2H3,(H,12,13,14)
• InChIKey: BDOXXVLIVLEGKK-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.09
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?

The IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 87639889) is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

What is the SMILES notation for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?

The canonical SMILES for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?

The InChIKey is BDOXXVLIVLEGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4O.C10H16O4S/c22-15-6-4-14(5-7-15)20-13-18(21(29)26-27-10-2-1-3-11-27)25-28(20)19-9-8-16(23)12-17(19)24;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-9,12,20H,1-3,10-11,13H2,(H,26,29);7H,3-6H2,1-2H3,(H,12,13,14).

What are the key properties of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 684.09 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 87639889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).