3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane

C23H30BrCl2N4OS+ — CID 143395063

About 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane

3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane (PubChem CID 143395063) has the molecular formula C23H30BrCl2N4OS+ and a molecular weight of 561.40 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane.

Molecular Properties

• Compound Name: 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane
• PubChem CID: 143395063
• Molecular Formula: C23H30BrCl2N4OS+
• Molecular Weight: 561.40 g/mol
• Exact Mass: 559.07
• IUPAC Name: 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane
• SMILES: CC.CC1C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1cc(Br)cs1
• InChI: InChI=1S/C21H23BrCl2N4OS.C2H6/c1-13-19(21(29)26-28(2)8-4-3-5-9-28)25-27(17-7-6-15(23)11-16(17)24)20(13)18-10-14(22)12-30-18;1-2/h6-7,10-13,20H,3-5,8-9H2,1-2H3;1-2H3/p+1
• InChIKey: UYDUTHUMAUJURX-UHFFFAOYSA-O
• XLogP: 7.06
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.40
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane (CID 143395063) is 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane.

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

The canonical SMILES for 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane is CC.CC1C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1cc(Br)cs1.

What is the InChIKey of 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane?

The InChIKey is UYDUTHUMAUJURX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23BrCl2N4OS.C2H6/c1-13-19(21(29)26-28(2)8-4-3-5-9-28)25-27(17-7-6-15(23)11-16(17)24)20(13)18-10-14(22)12-30-18;1-2/h6-7,10-13,20H,3-5,8-9H2,1-2H3;1-2H3/p+1.

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

3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane has a molecular weight of 561.40 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide;ethane is sourced from PubChem (CID 143395063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).