2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C10H14F3N3O — CID 121214246

IUPAC2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1CC1CCCCN1
InChIInChI=1S/C10H14F3N3O/c11-10(12,13)8-5-9(17)16(15-8)6-7-3-1-2-4-14-7/h5,7,14-15H,1-4,6H2
InChIKeyYGSYXKFQJMOSGH-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.34
Rot. Bonds2

About 2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 121214246) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID121214246
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1CC1CCCCN1
InChIInChI=1S/C10H14F3N3O/c11-10(12,13)8-5-9(17)16(15-8)6-7-3-1-2-4-14-7/h5,7,14-15H,1-4,6H2
InChIKeyYGSYXKFQJMOSGH-UHFFFAOYSA-N
XLogP1.34
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 121214246) is 2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)F)[nH]n1CC1CCCCN1.
What is the InChIKey of 2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is YGSYXKFQJMOSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c11-10(12,13)8-5-9(17)16(15-8)6-7-3-1-2-4-14-7/h5,7,14-15H,1-4,6H2.
What are the key properties of 2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 249.24 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 121214246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).