1-benzyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 118553
• Molecular Formular: C12H13ClN2O2S
• Molecular Mass: 284.76182
• Monoisotopic Mass: 284.03862635
• SMILES: c1(S(=O)(=O)Cl)c(n(nc1C)Cc1ccccc1)C
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)Cl)C)Cc1ccccc1
• InChI: InChI=1S/C12H13ClN2O2S/c1-9-12(18(13,16)17)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
• InChIKey: RAPGSKRVLRMHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-benzyl-3,5-dimethylpyrazole-4-sulfonyl chloride
• Synonyms: 1-benzyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD12192694
• PubChem SID: 162099216
• PubChem CID: 43531757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4027128
• LogD (pH = 7.4): 2.4028122
• Log P: 2.4028134
• Molar Refractivity: 83.5094 cm^3
• Polarizability: 28.091 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.335

Product Information

• Purity: 95+%