2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine

C17H22N5+ — CID 11517435

IUPAC2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine
SMILESCCCC[n+]1ccn(-c2cccc(-n3nc(C)cc3C)n2)c1
InChIInChI=1S/C17H22N5/c1-4-5-9-20-10-11-21(13-20)16-7-6-8-17(18-16)22-15(3)12-14(2)19-22/h6-8,10-13H,4-5,9H2,1-3H3/q+1
InChIKeyOTYRRVBAAYXWDV-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.76
Rot. Bonds5

About 2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine

2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine (PubChem CID 11517435) has the molecular formula C17H22N5+ and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine.

Molecular Properties

Compound Name2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine
PubChem CID11517435
Molecular FormulaC17H22N5+
Molecular Weight296.40 g/mol
Exact Mass296.19
IUPAC Name2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine
SMILESCCCC[n+]1ccn(-c2cccc(-n3nc(C)cc3C)n2)c1
InChIInChI=1S/C17H22N5/c1-4-5-9-20-10-11-21(13-20)16-7-6-8-17(18-16)22-15(3)12-14(2)19-22/h6-8,10-13H,4-5,9H2,1-3H3/q+1
InChIKeyOTYRRVBAAYXWDV-UHFFFAOYSA-N
XLogP2.76
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride
CID 158638414
2-(3-butylimidazol-3-ium-1-yl)pyridine
CID 12028834
1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
CID 87307264
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
2,6-bis(3,5-dimethylpyrazol-1-yl)pyridine;dichlororuthenium;triphenylphosphane
CID 11614572
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
2-(3,5-dimethylpyrazol-1-yl)-8-methylquinoline
CID 122647894
1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium
CID 102574086
2-(3,5-dimethylpyrazol-1-yl)pyridine
CID 676764
1-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-N-(4-methylphenyl)ethanimine
CID 101492195
N-[[6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]methyl]-4-methylaniline
CID 101492197

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine?
The IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine (CID 11517435) is 2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine.
What is the SMILES notation for 2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine?
The canonical SMILES for 2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine is CCCC[n+]1ccn(-c2cccc(-n3nc(C)cc3C)n2)c1.
What is the InChIKey of 2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine?
The InChIKey is OTYRRVBAAYXWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N5/c1-4-5-9-20-10-11-21(13-20)16-7-6-8-17(18-16)22-15(3)12-14(2)19-22/h6-8,10-13H,4-5,9H2,1-3H3/q+1.
What are the key properties of 2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine?
2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine has a molecular weight of 296.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine is sourced from PubChem (CID 11517435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).