2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate

C14H20F3N3O2 — CID 42576715

IUPAC2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate
SMILESCCn1nc(C(F)(F)F)cc1C[NH+]1CCC(CC(=O)[O-])CC1
InChIInChI=1S/C14H20F3N3O2/c1-2-20-11(8-12(18-20)14(15,16)17)9-19-5-3-10(4-6-19)7-13(21)22/h8,10H,2-7,9H2,1H3,(H,21,22)
InChIKeyCJEFMWQYLFFPTH-UHFFFAOYSA-N
MW319.33 g/mol
LogP-0.14
Rot. Bonds5

About 2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate

2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate (PubChem CID 42576715) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate.

Molecular Properties

Compound Name2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate
PubChem CID42576715
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate
SMILESCCn1nc(C(F)(F)F)cc1C[NH+]1CCC(CC(=O)[O-])CC1
InChIInChI=1S/C14H20F3N3O2/c1-2-20-11(8-12(18-20)14(15,16)17)9-19-5-3-10(4-6-19)7-13(21)22/h8,10H,2-7,9H2,1H3,(H,21,22)
InChIKeyCJEFMWQYLFFPTH-UHFFFAOYSA-N
XLogP-0.14
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate?
The IUPAC name of 2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate (CID 42576715) is 2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate.
What is the SMILES notation for 2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate?
The canonical SMILES for 2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate is CCn1nc(C(F)(F)F)cc1C[NH+]1CCC(CC(=O)[O-])CC1.
What is the InChIKey of 2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate?
The InChIKey is CJEFMWQYLFFPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-2-20-11(8-12(18-20)14(15,16)17)9-19-5-3-10(4-6-19)7-13(21)22/h8,10H,2-7,9H2,1H3,(H,21,22).
What are the key properties of 2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate?
2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate has a molecular weight of 319.33 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidin-1-ium-4-yl]acetate is sourced from PubChem (CID 42576715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).