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

C19H24F3N5O2 — CID 126943433

IUPAC3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)(C)c1cc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)n[nH]1
InChIInChI=1S/C19H24F3N5O2/c1-18(2,3)14-8-13(24-25-14)17(29)26-6-4-12(5-7-26)10-27-11-23-15(9-16(27)28)19(20,21)22/h8-9,11-12H,4-7,10H2,1-3H3,(H,24,25)
InChIKeyVIMYMPGQKAOIIM-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.84
Rot. Bonds3

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

3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943433) has the molecular formula C19H24F3N5O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943433
Molecular FormulaC19H24F3N5O2
Molecular Weight411.43 g/mol
Exact Mass411.19
IUPAC Name3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)(C)c1cc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)n[nH]1
InChIInChI=1S/C19H24F3N5O2/c1-18(2,3)14-8-13(24-25-14)17(29)26-6-4-12(5-7-26)10-27-11-23-15(9-16(27)28)19(20,21)22/h8-9,11-12H,4-7,10H2,1-3H3,(H,24,25)
InChIKeyVIMYMPGQKAOIIM-UHFFFAOYSA-N
XLogP2.84
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943433) is 3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CC(C)(C)c1cc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)n[nH]1.
What is the InChIKey of 3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is VIMYMPGQKAOIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2/c1-18(2,3)14-8-13(24-25-14)17(29)26-6-4-12(5-7-26)10-27-11-23-15(9-16(27)28)19(20,21)22/h8-9,11-12H,4-7,10H2,1-3H3,(H,24,25).
What are the key properties of 3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 411.43 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).