5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one

C14H18F3N3O2 — CID 71871685

IUPAC5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one
SMILESCC1CC(N2CCCC(c3cc(C(F)(F)F)n[nH]3)C2)C(=O)O1
InChIInChI=1S/C14H18F3N3O2/c1-8-5-11(13(21)22-8)20-4-2-3-9(7-20)10-6-12(19-18-10)14(15,16)17/h6,8-9,11H,2-5,7H2,1H3,(H,18,19)
InChIKeyAJQWXIXZQVEIPX-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.31
Rot. Bonds2

About 5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one

5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one (PubChem CID 71871685) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one
PubChem CID71871685
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one
SMILESCC1CC(N2CCCC(c3cc(C(F)(F)F)n[nH]3)C2)C(=O)O1
InChIInChI=1S/C14H18F3N3O2/c1-8-5-11(13(21)22-8)20-4-2-3-9(7-20)10-6-12(19-18-10)14(15,16)17/h6,8-9,11H,2-5,7H2,1H3,(H,18,19)
InChIKeyAJQWXIXZQVEIPX-UHFFFAOYSA-N
XLogP2.31
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one?
The IUPAC name of 5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one (CID 71871685) is 5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one.
What is the SMILES notation for 5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one?
The canonical SMILES for 5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one is CC1CC(N2CCCC(c3cc(C(F)(F)F)n[nH]3)C2)C(=O)O1.
What is the InChIKey of 5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one?
The InChIKey is AJQWXIXZQVEIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-8-5-11(13(21)22-8)20-4-2-3-9(7-20)10-6-12(19-18-10)14(15,16)17/h6,8-9,11H,2-5,7H2,1H3,(H,18,19).
What are the key properties of 5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one?
5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one has a molecular weight of 317.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]oxolan-2-one is sourced from PubChem (CID 71871685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).