1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C15H22F3N4O2+ — CID 9463990

IUPAC1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C15H21F3N4O2/c16-15(17,18)13-3-4-22(19-13)11-14(23)21-7-5-20(6-8-21)10-12-2-1-9-24-12/h3-4,12H,1-2,5-11H2/p+1/t12-/m0/s1
InChIKeyBHAKZKVWBSMCAJ-LBPRGKRZSA-O
MW347.36 g/mol
LogP-0.19
Rot. Bonds4

About 1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 9463990) has the molecular formula C15H22F3N4O2+ and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID9463990
Molecular FormulaC15H22F3N4O2+
Molecular Weight347.36 g/mol
Exact Mass347.17
IUPAC Name1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C15H21F3N4O2/c16-15(17,18)13-3-4-22(19-13)11-14(23)21-7-5-20(6-8-21)10-12-2-1-9-24-12/h3-4,12H,1-2,5-11H2/p+1/t12-/m0/s1
InChIKeyBHAKZKVWBSMCAJ-LBPRGKRZSA-O
XLogP-0.19
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 43393908
N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530729
1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 136530452
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 43355789
1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 155944740
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 134050686
1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one
CID 9463067
1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 136513258
1-(oxazinan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 113375826
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 55969661
4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
CID 119251468
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9120126

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 9463990) is 1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CC[NH+](C[C@@H]2CCCO2)CC1.
What is the InChIKey of 1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is BHAKZKVWBSMCAJ-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H21F3N4O2/c16-15(17,18)13-3-4-22(19-13)11-14(23)21-7-5-20(6-8-21)10-12-2-1-9-24-12/h3-4,12H,1-2,5-11H2/p+1/t12-/m0/s1.
What are the key properties of 1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 347.36 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 9463990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).