3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one

C25H25N5O3 — CID 91905492

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CC(Oc3ccc(-c4nc(-c5ccccc5)no4)cc3)C2)n1
InChIInChI=1S/C25H25N5O3/c1-17-14-18(2)30(27-17)13-12-23(31)29-15-22(16-29)32-21-10-8-20(9-11-21)25-26-24(28-33-25)19-6-4-3-5-7-19/h3-11,14,22H,12-13,15-16H2,1-2H3
InChIKeyYABLNXIFPYTBKA-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.90
Rot. Bonds7

About 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one (PubChem CID 91905492) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one
PubChem CID91905492
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CC(Oc3ccc(-c4nc(-c5ccccc5)no4)cc3)C2)n1
InChIInChI=1S/C25H25N5O3/c1-17-14-18(2)30(27-17)13-12-23(31)29-15-22(16-29)32-21-10-8-20(9-11-21)25-26-24(28-33-25)19-6-4-3-5-7-19/h3-11,14,22H,12-13,15-16H2,1-2H3
InChIKeyYABLNXIFPYTBKA-UHFFFAOYSA-N
XLogP3.90
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one (CID 91905492) is 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2CC(Oc3ccc(-c4nc(-c5ccccc5)no4)cc3)C2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one?
The InChIKey is YABLNXIFPYTBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-17-14-18(2)30(27-17)13-12-23(31)29-15-22(16-29)32-21-10-8-20(9-11-21)25-26-24(28-33-25)19-6-4-3-5-7-19/h3-11,14,22H,12-13,15-16H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one has a molecular weight of 443.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 91905492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).