2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C12H14F3N7O — CID 71926883

IUPAC2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(Cn1cnnn1)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C12H14F3N7O/c13-12(14,15)10-4-9(17-18-10)8-2-1-3-21(5-8)11(23)6-22-7-16-19-20-22/h4,7-8H,1-3,5-6H2,(H,17,18)
InChIKeyOKDXSAQWOURQLV-UHFFFAOYSA-N
MW329.29 g/mol
LogP0.82
Rot. Bonds3

About 2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 71926883) has the molecular formula C12H14F3N7O and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID71926883
Molecular FormulaC12H14F3N7O
Molecular Weight329.29 g/mol
Exact Mass329.12
IUPAC Name2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(Cn1cnnn1)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C12H14F3N7O/c13-12(14,15)10-4-9(17-18-10)8-2-1-3-21(5-8)11(23)6-22-7-16-19-20-22/h4,7-8H,1-3,5-6H2,(H,17,18)
InChIKeyOKDXSAQWOURQLV-UHFFFAOYSA-N
XLogP0.82
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 71926883) is 2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is O=C(Cn1cnnn1)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is OKDXSAQWOURQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N7O/c13-12(14,15)10-4-9(17-18-10)8-2-1-3-21(5-8)11(23)6-22-7-16-19-20-22/h4,7-8H,1-3,5-6H2,(H,17,18).
What are the key properties of 2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 329.29 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tetrazol-1-yl)-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71926883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).