2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium

C11H14F3N4+ — CID 11591946

IUPAC2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium
SMILESCc1n(CCC(F)(F)F)cc[n+]1Cn1cccn1
InChIInChI=1S/C11H14F3N4/c1-10-16(6-3-11(12,13)14)7-8-17(10)9-18-5-2-4-15-18/h2,4-5,7-8H,3,6,9H2,1H3/q+1
InChIKeyXTFHRSBQNGJYQX-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.74
Rot. Bonds4

About 2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium

2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium (PubChem CID 11591946) has the molecular formula C11H14F3N4+ and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium.

Molecular Properties

Compound Name2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium
PubChem CID11591946
Molecular FormulaC11H14F3N4+
Molecular Weight259.25 g/mol
Exact Mass259.12
IUPAC Name2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium
SMILESCc1n(CCC(F)(F)F)cc[n+]1Cn1cccn1
InChIInChI=1S/C11H14F3N4/c1-10-16(6-3-11(12,13)14)7-8-17(10)9-18-5-2-4-15-18/h2,4-5,7-8H,3,6,9H2,1H3/q+1
InChIKeyXTFHRSBQNGJYQX-UHFFFAOYSA-N
XLogP1.74
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium?
The IUPAC name of 2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium (CID 11591946) is 2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium.
What is the SMILES notation for 2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium?
The canonical SMILES for 2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium is Cc1n(CCC(F)(F)F)cc[n+]1Cn1cccn1.
What is the InChIKey of 2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium?
The InChIKey is XTFHRSBQNGJYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N4/c1-10-16(6-3-11(12,13)14)7-8-17(10)9-18-5-2-4-15-18/h2,4-5,7-8H,3,6,9H2,1H3/q+1.
What are the key properties of 2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium?
2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium has a molecular weight of 259.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium is sourced from PubChem (CID 11591946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).