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

IUPAC3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide
SMILESCC1(O)C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1cc(Br)cs1
InChIInChI=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
InChIKeyAGQKCNCNEUDVKG-UHFFFAOYSA-O
MW547.33 g/mol
LogP5.15
Rot. Bonds4

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 Name3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide
PubChem CID69335354
Molecular FormulaC21H24BrCl2N4O2S+
Molecular Weight547.33 g/mol
Exact Mass545.02
IUPAC Name3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide
SMILESCC1(O)C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1cc(Br)cs1
InChIInChI=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
InChIKeyAGQKCNCNEUDVKG-UHFFFAOYSA-O
XLogP5.15
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.33
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).