2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone

C20H15BrN3OS+ — CID 10298282

IUPAC2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(C[n+]1cc(Br)cc(-c2cc(-c3ccccc3)[nH]n2)c1)c1cccs1
InChIInChI=1S/C20H15BrN3OS/c21-16-9-15(11-24(12-16)13-19(25)20-7-4-8-26-20)18-10-17(22-23-18)14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23)/q+1
InChIKeyHPLAQIJZUQMGJN-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.74
Rot. Bonds5

About 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone

2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone (PubChem CID 10298282) has the molecular formula C20H15BrN3OS+ and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
PubChem CID10298282
Molecular FormulaC20H15BrN3OS+
Molecular Weight425.33 g/mol
Exact Mass424.01
IUPAC Name2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(C[n+]1cc(Br)cc(-c2cc(-c3ccccc3)[nH]n2)c1)c1cccs1
InChIInChI=1S/C20H15BrN3OS/c21-16-9-15(11-24(12-16)13-19(25)20-7-4-8-26-20)18-10-17(22-23-18)14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23)/q+1
InChIKeyHPLAQIJZUQMGJN-UHFFFAOYSA-N
XLogP4.74
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride
CID 10273597
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide
CID 126957880
2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
CID 10118680
3,5-bis(3-bromophenyl)-1H-pyrazole
CID 19587667
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
1-[4-(3-phenyl-1H-pyrazol-5-yl)phenyl]ethanone
CID 155037922
3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]benzoic acid
CID 118577360
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone
CID 165084092
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone (CID 10298282) is 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone is O=C(C[n+]1cc(Br)cc(-c2cc(-c3ccccc3)[nH]n2)c1)c1cccs1.
What is the InChIKey of 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
The InChIKey is HPLAQIJZUQMGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN3OS/c21-16-9-15(11-24(12-16)13-19(25)20-7-4-8-26-20)18-10-17(22-23-18)14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23)/q+1.
What are the key properties of 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone has a molecular weight of 425.33 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 10298282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).