2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C12H14F6N4O3 — CID 172894674

IUPAC2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cn1cccn1)N1CCNCC1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O.C2HF3O2/c11-10(12,13)8-6-14-3-5-17(8)9(18)7-16-4-1-2-15-16;3-2(4,5)1(6)7/h1-2,4,8,14H,3,5-7H2;(H,6,7)
InChIKeyACYXHJIKVBILHX-UHFFFAOYSA-N
MW376.26 g/mol
LogP0.88
Rot. Bonds2

About 2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 172894674) has the molecular formula C12H14F6N4O3 and a molecular weight of 376.26 g/mol. Its IUPAC name is 2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID172894674
Molecular FormulaC12H14F6N4O3
Molecular Weight376.26 g/mol
Exact Mass376.10
IUPAC Name2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cn1cccn1)N1CCNCC1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O.C2HF3O2/c11-10(12,13)8-6-14-3-5-17(8)9(18)7-16-4-1-2-15-16;3-2(4,5)1(6)7/h1-2,4,8,14H,3,5-7H2;(H,6,7)
InChIKeyACYXHJIKVBILHX-UHFFFAOYSA-N
XLogP0.88
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 172894674) is 2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(Cn1cccn1)N1CCNCC1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ACYXHJIKVBILHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O.C2HF3O2/c11-10(12,13)8-6-14-3-5-17(8)9(18)7-16-4-1-2-15-16;3-2(4,5)1(6)7/h1-2,4,8,14H,3,5-7H2;(H,6,7).
What are the key properties of 2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 376.26 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172894674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).