1-(benzenesulfonyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 288544
• Molecular Formular: C15H19BN2O4S
• Molecular Mass: 334.19836
• Monoisotopic Mass: 334.1158585
• SMILES: CC1(C)C(C)(C)OB(c2cn(S(=O)(=O)c3ccccc3)nc2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H19BN2O4S/c1-14(2)15(3,4)22-16(21-14)12-10-17-18(11-12)23(19,20)13-8-6-5-7-9-13/h5-11H,1-4H3
• InChIKey: NPRHNPBHUVCHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-Benzenesulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Phenylsulfonyl-1H-pyrazole-4-boronic acid pinacol ester; 1-(Phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-苯磺酰-1H-吡唑-4-硼酸频哪酯

Database IDs

• CAS Number: 1073372-04-9
• MDL Number: MFCD09037504
• PubChem SID: 180674075
• PubChem CID: 44755203

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4657989
• LogD (pH = 7.4): 3.4658
• Log P: 3.4658
• Molar Refractivity: 82.4208 cm^3
• Polarizability: 34.55563 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 97%