2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one

C17H20F3N3O2 — CID 11485035

IUPAC2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one
SMILESO=c1[nH]n(CCN2CCCCC2)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)25-14-6-4-13(5-7-14)15-12-23(21-16(15)24)11-10-22-8-2-1-3-9-22/h4-7,12H,1-3,8-11H2,(H,21,24)
InChIKeyXFIHXJISDAGBBR-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.23
Rot. Bonds5

About 2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one

2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one (PubChem CID 11485035) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one
PubChem CID11485035
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one
SMILESO=c1[nH]n(CCN2CCCCC2)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)25-14-6-4-13(5-7-14)15-12-23(21-16(15)24)11-10-22-8-2-1-3-9-22/h4-7,12H,1-3,8-11H2,(H,21,24)
InChIKeyXFIHXJISDAGBBR-UHFFFAOYSA-N
XLogP3.23
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one?
The IUPAC name of 2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one (CID 11485035) is 2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one.
What is the SMILES notation for 2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one?
The canonical SMILES for 2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one is O=c1[nH]n(CCN2CCCCC2)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one?
The InChIKey is XFIHXJISDAGBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c18-17(19,20)25-14-6-4-13(5-7-14)15-12-23(21-16(15)24)11-10-22-8-2-1-3-9-22/h4-7,12H,1-3,8-11H2,(H,21,24).
What are the key properties of 2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one?
2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one has a molecular weight of 355.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-one is sourced from PubChem (CID 11485035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).