1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide

C16H21BrN2O — CID 159555879

IUPAC1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide
SMILESCc1cccc(C)c1CC(=O)Cn1c(C)cc[n+]1C.[Br-]
InChIInChI=1S/C16H21N2O.BrH/c1-12-6-5-7-13(2)16(12)10-15(19)11-18-14(3)8-9-17(18)4;/h5-9H,10-11H2,1-4H3;1H/q+1;/p-1
InChIKeyFTYONAYUEWJEJH-UHFFFAOYSA-M
MW337.26 g/mol
LogP-0.95
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide

1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide (PubChem CID 159555879) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide
PubChem CID159555879
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide
SMILESCc1cccc(C)c1CC(=O)Cn1c(C)cc[n+]1C.[Br-]
InChIInChI=1S/C16H21N2O.BrH/c1-12-6-5-7-13(2)16(12)10-15(19)11-18-14(3)8-9-17(18)4;/h5-9H,10-11H2,1-4H3;1H/q+1;/p-1
InChIKeyFTYONAYUEWJEJH-UHFFFAOYSA-M
XLogP-0.95
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one
CID 158305612
ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium
CID 159562779
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
CID 160973705
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
1-(2,6-dimethylphenyl)pent-4-en-2-one
CID 116659518
1-(2,6-dimethylphenyl)-3-propan-2-yloxypropan-2-one
CID 105123546
6-amino-1-(2,6-dimethylphenyl)hexan-2-one
CID 116571966
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
1-cyclopentyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792473
1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide
CID 159447069
1-cyclohexyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792622

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide (CID 159555879) is 1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide is Cc1cccc(C)c1CC(=O)Cn1c(C)cc[n+]1C.[Br-].
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide?
The InChIKey is FTYONAYUEWJEJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N2O.BrH/c1-12-6-5-7-13(2)16(12)10-15(19)11-18-14(3)8-9-17(18)4;/h5-9H,10-11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide?
1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide has a molecular weight of 337.26 g/mol, XLogP of -0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide is sourced from PubChem (CID 159555879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).