4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine

C7H7F3N5+ — CID 170224348

IUPAC4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1[N+]1=CC(C(F)(F)F)C=N1
InChIInChI=1S/C7H7F3N5/c8-7(9,10)4-1-13-15(3-4)5-2-12-14-6(5)11/h1-4H,(H3,11,12,14)/q+1
InChIKeyCANGEFUEUYXSSI-UHFFFAOYSA-N
MW218.16 g/mol
LogP0.88
Rot. Bonds1

About 4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine

4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine (PubChem CID 170224348) has the molecular formula C7H7F3N5+ and a molecular weight of 218.16 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine
PubChem CID170224348
Molecular FormulaC7H7F3N5+
Molecular Weight218.16 g/mol
Exact Mass218.06
IUPAC Name4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1[N+]1=CC(C(F)(F)F)C=N1
InChIInChI=1S/C7H7F3N5/c8-7(9,10)4-1-13-15(3-4)5-2-12-14-6(5)11/h1-4H,(H3,11,12,14)/q+1
InChIKeyCANGEFUEUYXSSI-UHFFFAOYSA-N
XLogP0.88
TPSA70.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 50.88
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 4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine (CID 170224348) is 4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine is Nc1[nH]ncc1[N+]1=CC(C(F)(F)F)C=N1.
What is the InChIKey of 4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine?
The InChIKey is CANGEFUEUYXSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N5/c8-7(9,10)4-1-13-15(3-4)5-2-12-14-6(5)11/h1-4H,(H3,11,12,14)/q+1.
What are the key properties of 4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine?
4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine has a molecular weight of 218.16 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)-4H-pyrazol-1-ium-1-yl]-1H-pyrazol-5-amine is sourced from PubChem (CID 170224348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).