5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde

C9H13N3O2 — CID 115077815

IUPAC5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde
SMILESCCN1CCCC1c1nc(C=O)no1
InChIInChI=1S/C9H13N3O2/c1-2-12-5-3-4-7(12)9-10-8(6-13)11-14-9/h6-7H,2-5H2,1H3
InChIKeyHSWHKKFUPPWCID-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.04
Rot. Bonds3

About 5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde

5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde (PubChem CID 115077815) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde
PubChem CID115077815
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde
SMILESCCN1CCCC1c1nc(C=O)no1
InChIInChI=1S/C9H13N3O2/c1-2-12-5-3-4-7(12)9-10-8(6-13)11-14-9/h6-7H,2-5H2,1H3
InChIKeyHSWHKKFUPPWCID-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-(1-ethylpiperidin-2-yl)-1,2,4-oxadiazole
CID 115077953
5-(1-ethylpyrrolidin-2-yl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 115077870
1-[5-(1-ethylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078039
2-[5-(1-ethylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078058
5-(1-ethylpiperidin-2-yl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 115078014
5-(1-ethylpiperidin-2-yl)-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 115078020
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 90564068
5-(1-ethylpiperidin-2-yl)-1,2,4-oxadiazol-3-one
CID 115077951
3-cyclopropyl-5-[(2S)-1-(2-methyl-2-piperidin-1-ylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 77091149
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 90564067
5-(1-ethylpyrrolidin-2-yl)-1H-pyrazole-3-carbaldehyde
CID 115092571
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 53338089

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde?
The IUPAC name of 5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde (CID 115077815) is 5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde.
What is the SMILES notation for 5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde?
The canonical SMILES for 5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde is CCN1CCCC1c1nc(C=O)no1.
What is the InChIKey of 5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde?
The InChIKey is HSWHKKFUPPWCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-12-5-3-4-7(12)9-10-8(6-13)11-14-9/h6-7H,2-5H2,1H3.
What are the key properties of 5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde?
5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde has a molecular weight of 195.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole-3-carbaldehyde is sourced from PubChem (CID 115077815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).