[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid

• ChemBase ID: 307454
• Molecular Formular: C11H12BClN2O2
• Molecular Mass: 250.48918
• Monoisotopic Mass: 250.06803571
• SMILES: n1(c2c(B(O)O)ccc(c2)Cl)nc(cc1C)C
• Canonical SMILES: Clc1ccc(c(c1)n1nc(cc1C)C)B(O)O
• InChI: InChI=1S/C11H12BClN2O2/c1-7-5-8(2)15(14-7)11-6-9(13)3-4-10(11)12(16)17/h3-6,16-17H,1-2H3
• InChIKey: RHBQEOVZNHLSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-2-(3,5-dimethylpyrazol-1-yl)phenylboronic acid
• Synonyms: [4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid

Database IDs

• CAS Number: 1287753-38-1
• MDL Number: MFCD08059990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2968209
• LogD (pH = 7.4): 2.2711136
• Log P: 2.2985
• Molar Refractivity: 63.5112 cm^3
• Polarizability: 26.01627 Å^3
• Polar Surface Area: 58.28 Å^2