[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone

C15H17F3N4O4 — CID 136590485

IUPAC[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CC(O)C1
InChIInChI=1S/C15H17F3N4O4/c1-7-10(14(21(3)19-7)25-6-15(16,17)18)12-11(8(2)26-20-12)13(24)22-4-9(23)5-22/h9,23H,4-6H2,1-3H3
InChIKeyOKYSJFJYYHQGFA-UHFFFAOYSA-N
MW374.32 g/mol
LogP1.45
Rot. Bonds4

About [3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone

[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 136590485) has the molecular formula C15H17F3N4O4 and a molecular weight of 374.32 g/mol. Its IUPAC name is [3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID136590485
Molecular FormulaC15H17F3N4O4
Molecular Weight374.32 g/mol
Exact Mass374.12
IUPAC Name[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CC(O)C1
InChIInChI=1S/C15H17F3N4O4/c1-7-10(14(21(3)19-7)25-6-15(16,17)18)12-11(8(2)26-20-12)13(24)22-4-9(23)5-22/h9,23H,4-6H2,1-3H3
InChIKeyOKYSJFJYYHQGFA-UHFFFAOYSA-N
XLogP1.45
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 136590485) is [3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone is Cc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CC(O)C1.
What is the InChIKey of [3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is OKYSJFJYYHQGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O4/c1-7-10(14(21(3)19-7)25-6-15(16,17)18)12-11(8(2)26-20-12)13(24)22-4-9(23)5-22/h9,23H,4-6H2,1-3H3.
What are the key properties of [3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone?
[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 374.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 136590485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).