3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole

C13H21N4O+ — CID 122381062

IUPAC3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole
SMILESCc1cc(C)n(CCOCCn2cc[n+](C)c2)n1
InChIInChI=1S/C13H21N4O/c1-12-10-13(2)17(14-12)7-9-18-8-6-16-5-4-15(3)11-16/h4-5,10-11H,6-9H2,1-3H3/q+1
InChIKeyXIXPALGLNTYEIH-UHFFFAOYSA-N
MW249.34 g/mol
LogP0.84
Rot. Bonds6

About 3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole

3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole (PubChem CID 122381062) has the molecular formula C13H21N4O+ and a molecular weight of 249.34 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole
PubChem CID122381062
Molecular FormulaC13H21N4O+
Molecular Weight249.34 g/mol
Exact Mass249.17
IUPAC Name3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole
SMILESCc1cc(C)n(CCOCCn2cc[n+](C)c2)n1
InChIInChI=1S/C13H21N4O/c1-12-10-13(2)17(14-12)7-9-18-8-6-16-5-4-15(3)11-16/h4-5,10-11H,6-9H2,1-3H3/q+1
InChIKeyXIXPALGLNTYEIH-UHFFFAOYSA-N
XLogP0.84
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole (CID 122381062) is 3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole is Cc1cc(C)n(CCOCCn2cc[n+](C)c2)n1.
What is the InChIKey of 3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole?
The InChIKey is XIXPALGLNTYEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N4O/c1-12-10-13(2)17(14-12)7-9-18-8-6-16-5-4-15(3)11-16/h4-5,10-11H,6-9H2,1-3H3/q+1.
What are the key properties of 3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole?
3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole has a molecular weight of 249.34 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole is sourced from PubChem (CID 122381062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).