1-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 801890
• Molecular Formular: C12H19BN2O2
• Molecular Mass: 234.10246
• Monoisotopic Mass: 234.15395826
• SMILES: CC1(C)OB(OC1(C)C)c1n(ncc1)C1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnn1C1CC1
• InChI: InChI=1S/C12H19BN2O2/c1-11(2)12(3,4)17-13(16-11)10-7-8-14-15(10)9-5-6-9/h7-9H,5-6H2,1-4H3
• InChIKey: KCDXIJGKLSHKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-CYCLOPROPYLPYRAZOLE-5-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5131893
• LogD (pH = 7.4): 2.5131998
• Log P: 2.5132
• Molar Refractivity: 71.081 cm^3
• Polarizability: 25.53259 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%