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

C21H24BrCl2IN4OS — CID 69334565

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

3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide (PubChem CID 69334565) has the molecular formula C21H24BrCl2IN4OS and a molecular weight of 658.23 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide.

Molecular Properties

• Compound Name: 3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide
• PubChem CID: 69334565
• Molecular Formula: C21H24BrCl2IN4OS
• Molecular Weight: 658.23 g/mol
• Exact Mass: 655.93
• IUPAC Name: 3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide
• SMILES: CC1C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Br)s1.[I-]
• InChI: InChI=1S/C21H23BrCl2N4OS.HI/c1-13-19(21(29)26-28(2)10-4-3-5-11-28)25-27(16-7-6-14(23)12-15(16)24)20(13)17-8-9-18(22)30-17;/h6-9,12-13,20H,3-5,10-11H2,1-2H3;1H
• InChIKey: AXJZLSXURPNQNI-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.23
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide (CID 69334565) is 3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide.

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

The canonical SMILES for 3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide is CC1C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Br)s1.[I-].

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

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

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

3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide has a molecular weight of 658.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide is sourced from PubChem (CID 69334565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).