5-cyclopropyl-3-(pyrrolidin-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 284369
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: n1c(noc1C1CC1)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1noc(n1)C1CC1
• InChI: InChI=1S/C9H13N3O/c1-2-7(10-5-1)8-11-9(13-12-8)6-3-4-6/h6-7,10H,1-5H2
• InChIKey: UGFFSFDBYPZUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-3-(pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-cyclopropyl-3-(pyrrolidin-2-yl)-1,2,4-oxadiazole
• Synonyms: 5-cyclopropyl-3-(pyrrolidin-2-yl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD18329742
• PubChem SID: 180669900
• PubChem CID: 63317914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.107481
• LogD (pH = 7.4): 0.63289523
• Log P: 1.2610297
• Molar Refractivity: 48.559 cm^3
• Polarizability: 18.34128 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%