2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

C21H18BrN3O — CID 21104718

IUPAC2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCc1cc(-c2ccc[n+](CC(=O)c3ccc4ccccc4c3)c2)n[nH]1.[Br-]
InChIInChI=1S/C21H18N3O.BrH/c1-15-11-20(23-22-15)19-7-4-10-24(13-19)14-21(25)18-9-8-16-5-2-3-6-17(16)12-18;/h2-13H,14H2,1H3,(H,22,23);1H/q+1;/p-1
InChIKeyDXDSMESYKSNIIB-UHFFFAOYSA-M
MW408.30 g/mol
LogP0.71
Rot. Bonds4

About 2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (PubChem CID 21104718) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is 2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
PubChem CID21104718
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCc1cc(-c2ccc[n+](CC(=O)c3ccc4ccccc4c3)c2)n[nH]1.[Br-]
InChIInChI=1S/C21H18N3O.BrH/c1-15-11-20(23-22-15)19-7-4-10-24(13-19)14-21(25)18-9-8-16-5-2-3-6-17(16)12-18;/h2-13H,14H2,1H3,(H,22,23);1H/q+1;/p-1
InChIKeyDXDSMESYKSNIIB-UHFFFAOYSA-M
XLogP0.71
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
CID 45051239
2-[5-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydropyridin-6-yl]-1-naphthalen-2-ylethanone
CID 90918406
2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide
CID 170860200
1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone
CID 8876236
1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride
CID 87210947
2-phenacylisoquinolin-2-ium-6-carboxylic acid
CID 139739963
ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide
CID 173235751
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide
CID 51057758
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 10276508

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The IUPAC name of 2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (CID 21104718) is 2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.
What is the SMILES notation for 2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The canonical SMILES for 2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is Cc1cc(-c2ccc[n+](CC(=O)c3ccc4ccccc4c3)c2)n[nH]1.[Br-].
What is the InChIKey of 2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The InChIKey is DXDSMESYKSNIIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N3O.BrH/c1-15-11-20(23-22-15)19-7-4-10-24(13-19)14-21(25)18-9-8-16-5-2-3-6-17(16)12-18;/h2-13H,14H2,1H3,(H,22,23);1H/q+1;/p-1.
What are the key properties of 2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide has a molecular weight of 408.30 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 21104718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).