1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium

C11H11F3N3+ — CID 59757560

IUPAC1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium
SMILESCn1nc(C(F)(F)F)cc1-c1cccc[n+]1C
InChIInChI=1S/C11H11F3N3/c1-16-6-4-3-5-8(16)9-7-10(11(12,13)14)15-17(9)2/h3-7H,1-2H3/q+1
InChIKeyWAQKUSNPHBMBEQ-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.93
Rot. Bonds1

About 1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium

1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium (PubChem CID 59757560) has the molecular formula C11H11F3N3+ and a molecular weight of 242.22 g/mol. Its IUPAC name is 1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium
PubChem CID59757560
Molecular FormulaC11H11F3N3+
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium
SMILESCn1nc(C(F)(F)F)cc1-c1cccc[n+]1C
InChIInChI=1S/C11H11F3N3/c1-16-6-4-3-5-8(16)9-7-10(11(12,13)14)15-17(9)2/h3-7H,1-2H3/q+1
InChIKeyWAQKUSNPHBMBEQ-UHFFFAOYSA-N
XLogP1.93
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium (CID 59757560) is 1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium is Cn1nc(C(F)(F)F)cc1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium?
The InChIKey is WAQKUSNPHBMBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N3/c1-16-6-4-3-5-8(16)9-7-10(11(12,13)14)15-17(9)2/h3-7H,1-2H3/q+1.
What are the key properties of 1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium?
1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium has a molecular weight of 242.22 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium is sourced from PubChem (CID 59757560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).