1-[2-(pyrrolidin-1-yl)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 289702
• Molecular Formular: C15H26BN3O2
• Molecular Mass: 291.19684
• Monoisotopic Mass: 291.21180749
• SMILES: CC1(C)C(C)(C)OB(c2cn(CCN3CCCC3)nc2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)CCN1CCCC1
• InChI: InChI=1S/C15H26BN3O2/c1-14(2)15(3,4)21-16(20-14)13-11-17-19(12-13)10-9-18-7-5-6-8-18/h11-12H,5-10H2,1-4H3
• InChIKey: LVIRZMJTRPDFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyrrolidin-1-yl)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-[2-(pyrrolidin-1-yl)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(2-(Pyrrolidin-1-yl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1000802-52-7
• MDL Number: MFCD16659795
• PubChem SID: 180675233
• PubChem CID: 58885861

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.72151816
• LogD (pH = 7.4): 1.0455744
• Log P: 2.479
• Molar Refractivity: 90.1766 cm^3
• Polarizability: 32.581696 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%