4-(chloromethyl)-1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 243885
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: n1(nc(c(c1C)CCl)C)CCS(=O)(=O)C
• Canonical SMILES: ClCc1c(C)nn(c1C)CCS(=O)(=O)C
• InChI: InChI=1S/C9H15ClN2O2S/c1-7-9(6-10)8(2)12(11-7)4-5-15(3,13)14/h4-6H2,1-3H3
• InChIKey: XMKTYUJSDIMELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-(chloromethyl)-1-(2-methanesulfonylethyl)-3,5-dimethylpyrazole
• Synonyms: 4-(chloromethyl)-1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD12824938
• PubChem SID: 164299795
• PubChem CID: 61058310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.002904509
• LogD (pH = 7.4): -0.0010516888
• Log P: -0.0010280147
• Molar Refractivity: 72.6369 cm^3
• Polarizability: 24.106697 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.174

Product Information

• Purity: 95%