3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide

C21H24BrCl2N4O2S+ — CID 69335354

About 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide

3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide (PubChem CID 69335354) has the molecular formula C21H24BrCl2N4O2S+ and a molecular weight of 547.33 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide
• PubChem CID: 69335354
• Molecular Formula: C21H24BrCl2N4O2S+
• Molecular Weight: 547.33 g/mol
• Exact Mass: 545.02
• IUPAC Name: 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide
• SMILES: CC1(O)C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1cc(Br)cs1
• InChI: InChI=1S/C21H23BrCl2N4O2S/c1-21(30)18(20(29)26-28(2)8-4-3-5-9-28)25-27(16-7-6-14(23)11-15(16)24)19(21)17-10-13(22)12-31-17/h6-7,10-12,19,30H,3-5,8-9H2,1-2H3/p+1
• InChIKey: AGQKCNCNEUDVKG-UHFFFAOYSA-O
• XLogP: 5.15
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.33
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide?

The IUPAC name of 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide (CID 69335354) is 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide.

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

The canonical SMILES for 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide is CC1(O)C(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-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide?

The InChIKey is AGQKCNCNEUDVKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23BrCl2N4O2S/c1-21(30)18(20(29)26-28(2)8-4-3-5-9-28)25-27(16-7-6-14(23)11-15(16)24)19(21)17-10-13(22)12-31-17/h6-7,10-12,19,30H,3-5,8-9H2,1-2H3/p+1.

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

3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide has a molecular weight of 547.33 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide is sourced from PubChem (CID 69335354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).