1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one

C18H25N2O+ — CID 158305612

IUPAC1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one
SMILESCCCn1c(C)cc[n+]1CC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C18H25N2O/c1-5-10-20-16(4)9-11-19(20)13-17(21)12-18-14(2)7-6-8-15(18)3/h6-9,11H,5,10,12-13H2,1-4H3/q+1
InChIKeyOIZXBNFNPKVUDX-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.92
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one

1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one (PubChem CID 158305612) has the molecular formula C18H25N2O+ and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one
PubChem CID158305612
Molecular FormulaC18H25N2O+
Molecular Weight285.41 g/mol
Exact Mass285.20
IUPAC Name1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one
SMILESCCCn1c(C)cc[n+]1CC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C18H25N2O/c1-5-10-20-16(4)9-11-19(20)13-17(21)12-18-14(2)7-6-8-15(18)3/h6-9,11H,5,10,12-13H2,1-4H3/q+1
InChIKeyOIZXBNFNPKVUDX-UHFFFAOYSA-N
XLogP2.92
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.92
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

N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide
CID 155692487
1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide
CID 159555879
1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one
CID 159619482
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
1-(2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one
CID 158292026
ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
CID 160973705
ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium
CID 159562779
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
1-(2,6-dimethylphenyl)pent-4-en-2-one
CID 116659518
3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one
CID 157470382

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one (CID 158305612) is 1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one is CCCn1c(C)cc[n+]1CC(=O)Cc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one?
The InChIKey is OIZXBNFNPKVUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O/c1-5-10-20-16(4)9-11-19(20)13-17(21)12-18-14(2)7-6-8-15(18)3/h6-9,11H,5,10,12-13H2,1-4H3/q+1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one?
1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one has a molecular weight of 285.41 g/mol, XLogP of 2.92, 6 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-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one is sourced from PubChem (CID 158305612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).