2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine

C6H9F3N3O+ — CID 156696399

IUPAC2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine
SMILESC[n+]1[nH]c(OCC(F)(F)F)cc1N
InChIInChI=1S/C6H8F3N3O/c1-12-4(10)2-5(11-12)13-3-6(7,8)9/h2H,3H2,1H3,(H2,10,11)/p+1
InChIKeyLGXZNZIOYRYDDS-UHFFFAOYSA-O
MW196.15 g/mol
LogP0.36
Rot. Bonds2

About 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine

2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine (PubChem CID 156696399) has the molecular formula C6H9F3N3O+ and a molecular weight of 196.15 g/mol. Its IUPAC name is 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine.

Molecular Properties

Compound Name2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine
PubChem CID156696399
Molecular FormulaC6H9F3N3O+
Molecular Weight196.15 g/mol
Exact Mass196.07
IUPAC Name2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine
SMILESC[n+]1[nH]c(OCC(F)(F)F)cc1N
InChIInChI=1S/C6H8F3N3O/c1-12-4(10)2-5(11-12)13-3-6(7,8)9/h2H,3H2,1H3,(H2,10,11)/p+1
InChIKeyLGXZNZIOYRYDDS-UHFFFAOYSA-O
XLogP0.36
TPSA54.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.15
LogP ≤ 50.36
H-Bond Donors ≤ 52
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 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine?
The IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine (CID 156696399) is 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine.
What is the SMILES notation for 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine?
The canonical SMILES for 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine is C[n+]1[nH]c(OCC(F)(F)F)cc1N.
What is the InChIKey of 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine?
The InChIKey is LGXZNZIOYRYDDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8F3N3O/c1-12-4(10)2-5(11-12)13-3-6(7,8)9/h2H,3H2,1H3,(H2,10,11)/p+1.
What are the key properties of 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine?
2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine has a molecular weight of 196.15 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine is sourced from PubChem (CID 156696399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).