1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C12H16F3N3O2 — CID 43421444

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCCCC1CO
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)10-4-6-17(16-10)7-11(20)18-5-2-1-3-9(18)8-19/h4,6,9,19H,1-3,5,7-8H2
InChIKeyORPGDPBRNIPRFS-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.28
Rot. Bonds3

About 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 43421444) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID43421444
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCCCC1CO
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)10-4-6-17(16-10)7-11(20)18-5-2-1-3-9(18)8-19/h4,6,9,19H,1-3,5,7-8H2
InChIKeyORPGDPBRNIPRFS-UHFFFAOYSA-N
XLogP1.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 43421444) is 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is ORPGDPBRNIPRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)10-4-6-17(16-10)7-11(20)18-5-2-1-3-9(18)8-19/h4,6,9,19H,1-3,5,7-8H2.
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 291.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 43421444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).