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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Related Compounds

2-(4-methylpyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]ethanamine
CID 53614784
2-pyrazol-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]ethanamine
CID 53618590
2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1H-imidazole
CID 13663751
1-methyl-4-[4-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazole
CID 22759815
N-(1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 152109484
1-(difluoromethyl)-5-(1H-pyrazol-4-yl)imidazole
CID 167422337
1-[(1R)-1-[4-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]ethyl]pyrazol-4-amine
CID 169172677
4-Imidazol-1-yl-1-(trifluoromethyl)pyrazole
CID 175919908
2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine
CID 176791229
2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine
CID 176791238
2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine
CID 176791239
5-fluoro-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine
CID 176791246

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).