1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C13H18F3N3O — CID 813456

IUPAC1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C13H18F3N3O/c1-9-5-3-4-6-18(9)12(20)8-19-10(2)7-11(17-19)13(14,15)16/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1
InChIKeyKCKURKDZFGTXEF-VIFPVBQESA-N
MW289.30 g/mol
LogP2.61
Rot. Bonds2

About 1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 813456) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID813456
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C13H18F3N3O/c1-9-5-3-4-6-18(9)12(20)8-19-10(2)7-11(17-19)13(14,15)16/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1
InChIKeyKCKURKDZFGTXEF-VIFPVBQESA-N
XLogP2.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 813456) is 1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCC[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is KCKURKDZFGTXEF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-9-5-3-4-6-18(9)12(20)8-19-10(2)7-11(17-19)13(14,15)16/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 289.30 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylpiperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 813456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).