5-methyl-1-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 77088
• Molecular Formular: C16H21BN2O2
• Molecular Mass: 284.16114
• Monoisotopic Mass: 284.16960832
• SMILES: B1(c2c(n(c3ccccc3)nc2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C16H21BN2O2/c1-12-14(17-20-15(2,3)16(4,5)21-17)11-18-19(12)13-9-7-6-8-10-13/h6-11H,1-5H3
• InChIKey: XSUARWLKVRBBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 5-methyl-1-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 5-Methyl-1-phenyl-1H-pyrazole-4-boronic acid, pinacol ester 97%

Database IDs

• CAS Number: 849776-88-1
• MDL Number: MFCD06797463
• PubChem SID: 162041962
• PubChem CID: 2795327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8704536
• LogD (pH = 7.4): 3.8704994
• Log P: 3.8705
• Molar Refractivity: 79.2245 cm^3
• Polarizability: 32.860783 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109.5-112°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%; 98%