2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine

C12H12N5+ — CID 58130223

IUPAC2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine
SMILESC[n+]1ccn(-c2cccc(-n3cccn3)n2)c1
InChIInChI=1S/C12H12N5/c1-15-8-9-16(10-15)11-4-2-5-12(14-11)17-7-3-6-13-17/h2-10H,1H3/q+1
InChIKeyBGJRREWWVBFLPX-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.88
Rot. Bonds2

About 2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine

2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine (PubChem CID 58130223) has the molecular formula C12H12N5+ and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine
PubChem CID58130223
Molecular FormulaC12H12N5+
Molecular Weight226.26 g/mol
Exact Mass226.11
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine
SMILESC[n+]1ccn(-c2cccc(-n3cccn3)n2)c1
InChIInChI=1S/C12H12N5/c1-15-8-9-16(10-15)11-4-2-5-12(14-11)17-7-3-6-13-17/h2-10H,1H3/q+1
InChIKeyBGJRREWWVBFLPX-UHFFFAOYSA-N
XLogP0.88
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.88
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

6-[4-(2-Pyridyl)piperazino][1,2,4]triazolo[4,3-B]pyridazine
CID 9550140
2-Methyl-6-((1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl)ethynyl)imidazo[1,2-b]pyridazine
CID 75201475
US10399985, Example 23
CID 118278081
US10399985, Example 16
CID 118278207
US10399985, Example 29
CID 118278224
US10399985, Example 27
CID 118278230
US10399985, Example 26
CID 118288254
2,6-bis(3-methyl-1H-pyrazol-1-yl)pyridine
CID 850137
1-Methyl-2-[1,2,3]triazol-2-yl-1H-imidazo[4,5-c]pyridin-4-ylamine
CID 11494318
(4-Fluoro-phenyl)-[9-methyl-2-(3-methyl-pyrazol-1-yl)-9H-purin-6-yl]-amine
CID 24946933
5,8-Dimethyl-2-(2-pyridin-2-ylimidazo[1,2-a]pyrimidin-7-yl)-[1,2,4]triazolo[1,5-a]pyrazine
CID 118525755
5,7-Dimethyl-2-(2-pyridin-2-ylimidazo[1,2-a]pyrimidin-7-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118525809

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine (CID 58130223) is 2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine is C[n+]1ccn(-c2cccc(-n3cccn3)n2)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine?
The InChIKey is BGJRREWWVBFLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N5/c1-15-8-9-16(10-15)11-4-2-5-12(14-11)17-7-3-6-13-17/h2-10H,1H3/q+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine?
2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine has a molecular weight of 226.26 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine is sourced from PubChem (CID 58130223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).