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

C15H15F5N4O3 — CID 136589755

IUPAC(3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C15H15F5N4O3/c1-7-9(13(23(3)21-7)26-6-15(18,19)20)11-10(8(2)27-22-11)12(25)24-4-14(16,17)5-24/h4-6H2,1-3H3
InChIKeyHXDXMWSQUNQBRR-UHFFFAOYSA-N
MW394.30 g/mol
LogP2.72
Rot. Bonds4

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

(3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 136589755) has the molecular formula C15H15F5N4O3 and a molecular weight of 394.30 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID136589755
Molecular FormulaC15H15F5N4O3
Molecular Weight394.30 g/mol
Exact Mass394.11
IUPAC Name(3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C15H15F5N4O3/c1-7-9(13(23(3)21-7)26-6-15(18,19)20)11-10(8(2)27-22-11)12(25)24-4-14(16,17)5-24/h4-6H2,1-3H3
InChIKeyHXDXMWSQUNQBRR-UHFFFAOYSA-N
XLogP2.72
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone (CID 136589755) is (3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone is Cc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is HXDXMWSQUNQBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N4O3/c1-7-9(13(23(3)21-7)26-6-15(18,19)20)11-10(8(2)27-22-11)12(25)24-4-14(16,17)5-24/h4-6H2,1-3H3.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 394.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 136589755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).