3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one

C10H15N3O2 — CID 116808746

IUPAC3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(=O)C(C)c1nc(N2CCCC2)no1
InChIInChI=1S/C10H15N3O2/c1-7(8(2)14)9-11-10(12-15-9)13-5-3-4-6-13/h7H,3-6H2,1-2H3
InChIKeyVQVPHIXZEHNPPR-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.36
Rot. Bonds3

About 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one

3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one (PubChem CID 116808746) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
PubChem CID116808746
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(=O)C(C)c1nc(N2CCCC2)no1
InChIInChI=1S/C10H15N3O2/c1-7(8(2)14)9-11-10(12-15-9)13-5-3-4-6-13/h7H,3-6H2,1-2H3
InChIKeyVQVPHIXZEHNPPR-UHFFFAOYSA-N
XLogP1.36
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[2-(Dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
CID 113291448
3-[3-(Dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
CID 116799780
3-[3-(Diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 116808727
3-[3-(Diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 116808729
3-[3-(Diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
CID 116808736
1,1-Difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 116808752
1,1,1-Trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 116808754
1,1,1-Trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 116808761
1,1,1-Trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 116808786
1,1,1-Trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116808831
3-[3-[Ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 116808868
3-[3-[Ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 116808870

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The IUPAC name of 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one (CID 116808746) is 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one.
What is the SMILES notation for 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The canonical SMILES for 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one is CC(=O)C(C)c1nc(N2CCCC2)no1.
What is the InChIKey of 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The InChIKey is VQVPHIXZEHNPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-7(8(2)14)9-11-10(12-15-9)13-5-3-4-6-13/h7H,3-6H2,1-2H3.
What are the key properties of 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one has a molecular weight of 209.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one is sourced from PubChem (CID 116808746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).