1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone

C9H13N3O2 — CID 130621937

IUPAC1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESCC(=O)c1nc(CN2CCCC2)no1
InChIInChI=1S/C9H13N3O2/c1-7(13)9-10-8(11-14-9)6-12-4-2-3-5-12/h2-6H2,1H3
InChIKeyCXMZNCIZZUSBDG-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.87
Rot. Bonds3

About 1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone

1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 130621937) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID130621937
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESCC(=O)c1nc(CN2CCCC2)no1
InChIInChI=1S/C9H13N3O2/c1-7(13)9-10-8(11-14-9)6-12-4-2-3-5-12/h2-6H2,1H3
InChIKeyCXMZNCIZZUSBDG-UHFFFAOYSA-N
XLogP0.87
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
CID 116808785
1-[3-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080119
2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119293
1-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080074
[3-(azetidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 130627522
3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one
CID 126840505
1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 137343339
(4-methylphenyl)-[3-(2-piperidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]methanone
CID 138393166
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxylate
CID 61357063
azepan-1-yl-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]methanone
CID 95316835
3-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 91840062
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65141201

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone (CID 130621937) is 1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone is CC(=O)c1nc(CN2CCCC2)no1.
What is the InChIKey of 1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is CXMZNCIZZUSBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-7(13)9-10-8(11-14-9)6-12-4-2-3-5-12/h2-6H2,1H3.
What are the key properties of 1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone?
1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 195.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 130621937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).