1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone

C13H18F3N3O — CID 122633599

IUPAC1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(C(F)(F)F)cc2C)CC1C
InChIInChI=1S/C13H18F3N3O/c1-8-6-11(4-5-18(8)10(3)20)19-9(2)7-12(17-19)13(14,15)16/h7-8,11H,4-6H2,1-3H3
InChIKeyCDCVHORNKAJTBS-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.78
Rot. Bonds1

About 1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone

1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 122633599) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID122633599
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(C(F)(F)F)cc2C)CC1C
InChIInChI=1S/C13H18F3N3O/c1-8-6-11(4-5-18(8)10(3)20)19-9(2)7-12(17-19)13(14,15)16/h7-8,11H,4-6H2,1-3H3
InChIKeyCDCVHORNKAJTBS-UHFFFAOYSA-N
XLogP2.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone (CID 122633599) is 1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2nc(C(F)(F)F)cc2C)CC1C.
What is the InChIKey of 1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is CDCVHORNKAJTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-8-6-11(4-5-18(8)10(3)20)19-9(2)7-12(17-19)13(14,15)16/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 289.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122633599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).