3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C17H22F3N5O — CID 126943651

IUPAC3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1nccc1CCN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H22F3N5O/c1-23-14(2-6-22-23)5-9-24-7-3-13(4-8-24)11-25-12-21-15(10-16(25)26)17(18,19)20/h2,6,10,12-13H,3-5,7-9,11H2,1H3
InChIKeyVRTSPSNXKIWJMZ-UHFFFAOYSA-N
MW369.39 g/mol
LogP1.95
Rot. Bonds5

About 3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943651) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943651
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1nccc1CCN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H22F3N5O/c1-23-14(2-6-22-23)5-9-24-7-3-13(4-8-24)11-25-12-21-15(10-16(25)26)17(18,19)20/h2,6,10,12-13H,3-5,7-9,11H2,1H3
InChIKeyVRTSPSNXKIWJMZ-UHFFFAOYSA-N
XLogP1.95
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943651) is 3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is Cn1nccc1CCN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is VRTSPSNXKIWJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-23-14(2-6-22-23)5-9-24-7-3-13(4-8-24)11-25-12-21-15(10-16(25)26)17(18,19)20/h2,6,10,12-13H,3-5,7-9,11H2,1H3.
What are the key properties of 3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 369.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).