2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine

C9H11F3N5+ — CID 169172581

IUPAC2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine
SMILESNc1c[nH][n+](Cc2cncn2CC(F)(F)F)c1
InChIInChI=1S/C9H10F3N5/c10-9(11,12)5-16-6-14-2-8(16)4-17-3-7(13)1-15-17/h1-3,6H,4-5,13H2/p+1
InChIKeyDTSFFSQHNLXEHS-UHFFFAOYSA-O
MW246.22 g/mol
LogP0.69
Rot. Bonds3

About 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine

2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine (PubChem CID 169172581) has the molecular formula C9H11F3N5+ and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine.

Molecular Properties

Compound Name2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine
PubChem CID169172581
Molecular FormulaC9H11F3N5+
Molecular Weight246.22 g/mol
Exact Mass246.10
IUPAC Name2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine
SMILESNc1c[nH][n+](Cc2cncn2CC(F)(F)F)c1
InChIInChI=1S/C9H10F3N5/c10-9(11,12)5-16-6-14-2-8(16)4-17-3-7(13)1-15-17/h1-3,6H,4-5,13H2/p+1
InChIKeyDTSFFSQHNLXEHS-UHFFFAOYSA-O
XLogP0.69
TPSA63.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
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-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine?
The IUPAC name of 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine (CID 169172581) is 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine.
What is the SMILES notation for 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine?
The canonical SMILES for 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine is Nc1c[nH][n+](Cc2cncn2CC(F)(F)F)c1.
What is the InChIKey of 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine?
The InChIKey is DTSFFSQHNLXEHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10F3N5/c10-9(11,12)5-16-6-14-2-8(16)4-17-3-7(13)1-15-17/h1-3,6H,4-5,13H2/p+1.
What are the key properties of 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine?
2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine has a molecular weight of 246.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine is sourced from PubChem (CID 169172581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).