2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one

C16H24F3N3O2 — CID 84597495

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C16H24F3N3O2/c1-9-5-6-21(7-13(9)23)15(24)10(2)14-11(3)20-22(12(14)4)8-16(17,18)19/h9-10,13,23H,5-8H2,1-4H3
InChIKeyIKECRPQBIBHDAQ-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.40
Rot. Bonds3

About 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one (PubChem CID 84597495) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
PubChem CID84597495
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C16H24F3N3O2/c1-9-5-6-21(7-13(9)23)15(24)10(2)14-11(3)20-22(12(14)4)8-16(17,18)19/h9-10,13,23H,5-8H2,1-4H3
InChIKeyIKECRPQBIBHDAQ-UHFFFAOYSA-N
XLogP2.40
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one (CID 84597495) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N1CCC(C)C(O)C1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is IKECRPQBIBHDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-9-5-6-21(7-13(9)23)15(24)10(2)14-11(3)20-22(12(14)4)8-16(17,18)19/h9-10,13,23H,5-8H2,1-4H3.
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 347.38 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 84597495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).