1-(oxiran-2-ylmethyl)-1H-pyrazole

• ChemBase ID: 260817
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: O1C(C1)Cn1nccc1
• Canonical SMILES: c1cnn(c1)CC1CO1
• InChI: InChI=1S/C6H8N2O/c1-2-7-8(3-1)4-6-5-9-6/h1-3,6H,4-5H2
• InChIKey: KNNLVTFDVNTISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxiran-2-ylmethyl)-1H-pyrazole
• IUPAC Traditional name: 1-(oxiran-2-ylmethyl)pyrazole
• Synonyms: 1-(oxiran-2-ylmethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD09736429
• PubChem SID: 164316727
• PubChem CID: 12603681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.24224363
• LogD (pH = 7.4): 0.24237087
• Log P: 0.2423725
• Molar Refractivity: 43.7061 cm^3
• Polarizability: 12.562748 Å^3
• Polar Surface Area: 30.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.203

Product Information

• Purity: 95%