1-(azetidin-3-yl)-4-methyl-1H-pyrazole

• ChemBase ID: 271421
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: n1(ncc(c1)C)C1CNC1
• Canonical SMILES: Cc1cnn(c1)C1CNC1
• InChI: InChI=1S/C7H11N3/c1-6-2-9-10(5-6)7-3-8-4-7/h2,5,7-8H,3-4H2,1H3
• InChIKey: RGIFLZCGQQMQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidin-3-yl)-4-methyl-1H-pyrazole
• IUPAC Traditional name: 1-(azetidin-3-yl)-4-methylpyrazole
• Synonyms: 1-(azetidin-3-yl)-4-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD16871850
• PubChem SID: 164327331
• PubChem CID: 52376170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6555943
• LogD (pH = 7.4): -1.289074
• Log P: 0.43836597
• Molar Refractivity: 50.4282 cm^3
• Polarizability: 15.139447 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.058

Product Information

• Purity: 95%