3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C16H18F3N5O2 — CID 126943428

IUPAC3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1cc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)n[nH]1
InChIInChI=1S/C16H18F3N5O2/c1-10-6-12(22-21-10)15(26)23-4-2-11(3-5-23)8-24-9-20-13(7-14(24)25)16(17,18)19/h6-7,9,11H,2-5,8H2,1H3,(H,21,22)
InChIKeyQJHNFSYXMRTFDB-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.85
Rot. Bonds3

About 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943428) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943428
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1cc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)n[nH]1
InChIInChI=1S/C16H18F3N5O2/c1-10-6-12(22-21-10)15(26)23-4-2-11(3-5-23)8-24-9-20-13(7-14(24)25)16(17,18)19/h6-7,9,11H,2-5,8H2,1H3,(H,21,22)
InChIKeyQJHNFSYXMRTFDB-UHFFFAOYSA-N
XLogP1.85
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943428) is 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is Cc1cc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)n[nH]1.
What is the InChIKey of 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is QJHNFSYXMRTFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-10-6-12(22-21-10)15(26)23-4-2-11(3-5-23)8-24-9-20-13(7-14(24)25)16(17,18)19/h6-7,9,11H,2-5,8H2,1H3,(H,21,22).
What are the key properties of 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 369.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).