1-(azetidin-3-yl)-1H-pyrazole

• ChemBase ID: 268567
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: n1(nccc1)C1CNC1
• Canonical SMILES: N1CC(C1)n1cccn1
• InChI: InChI=1S/C6H9N3/c1-2-8-9(3-1)6-4-7-5-6/h1-3,6-7H,4-5H2
• InChIKey: BTVFEBGEHBKUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidin-3-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(azetidin-3-yl)pyrazole
• Synonyms: 1-(azetidin-3-yl)-1H-pyrazole; 1-(3-azetidinyl)-1H-pyrazole

Database IDs

• CAS Number: 1107627-16-6
• MDL Number: MFCD09971220
• PubChem SID: 164324477
• PubChem CID: 28064547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1594298
• LogD (pH = 7.4): -1.7717105
• Log P: -0.07505541
• Molar Refractivity: 45.387 cm^3
• Polarizability: 13.376371 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.211

Product Information

• Purity: 95%