1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium

C18H20N3+ — CID 159365880

IUPAC1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium
SMILESCc1cc(-c2ccnn2C)c(C)c(-[n+]2ccccc2C)c1
InChIInChI=1S/C18H20N3/c1-13-11-16(17-8-9-19-20(17)4)15(3)18(12-13)21-10-6-5-7-14(21)2/h5-12H,1-4H3/q+1
InChIKeyUMSUEYSEGUJGLG-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.29
Rot. Bonds2

About 1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium

1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium (PubChem CID 159365880) has the molecular formula C18H20N3+ and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium.

Molecular Properties

Compound Name1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium
PubChem CID159365880
Molecular FormulaC18H20N3+
Molecular Weight278.38 g/mol
Exact Mass278.17
IUPAC Name1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium
SMILESCc1cc(-c2ccnn2C)c(C)c(-[n+]2ccccc2C)c1
InChIInChI=1S/C18H20N3/c1-13-11-16(17-8-9-19-20(17)4)15(3)18(12-13)21-10-6-5-7-14(21)2/h5-12H,1-4H3/q+1
InChIKeyUMSUEYSEGUJGLG-UHFFFAOYSA-N
XLogP3.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.29
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

4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile
CID 170396727
2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium
CID 152979416
5-(2,4-dimethylphenyl)-1-methylpyrazole
CID 91605877
(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole
CID 157103761
2,4-dimethyl-6-(2-methylpyrazol-3-yl)pyridine
CID 90367967
2-methyl-1-(2-methylphenyl)azecin-1-ium
CID 170930451
5-(2,4-dimethoxy-3-methylphenyl)-1-methylpyrazole
CID 116869160
1-methyl-2-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)naphthalen-1-yl]indole;1-methyl-2-[3-methyl-4-(2-methylpyridin-1-ium-1-yl)naphthalen-2-yl]indole
CID 160813489
3,6-dichloro-4-(2-methylpyrazol-3-yl)pyridazine
CID 155683259
5-(4-methoxy-2,3-dimethylphenyl)-1-methylpyrazole
CID 116869158
2-fluoro-6-(2-methylpyrazol-3-yl)aniline
CID 107602827
1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole
CID 170396514

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium?
The IUPAC name of 1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium (CID 159365880) is 1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium.
What is the SMILES notation for 1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium?
The canonical SMILES for 1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium is Cc1cc(-c2ccnn2C)c(C)c(-[n+]2ccccc2C)c1.
What is the InChIKey of 1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium?
The InChIKey is UMSUEYSEGUJGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3/c1-13-11-16(17-8-9-19-20(17)4)15(3)18(12-13)21-10-6-5-7-14(21)2/h5-12H,1-4H3/q+1.
What are the key properties of 1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium?
1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium has a molecular weight of 278.38 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium is sourced from PubChem (CID 159365880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).