4-(chloromethyl)-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 309955
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: c1(c(nn(c1)C)C)CCl
• Canonical SMILES: ClCc1cn(nc1C)C
• InChI: InChI=1S/C6H9ClN2/c1-5-6(3-7)4-9(2)8-5/h4H,3H2,1-2H3
• InChIKey: YEWUUULDQHDWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18250167

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.119012
• LogD (pH = 7.4): 1.1197093
• Log P: 1.1197181
• Molar Refractivity: 49.4198 cm^3
• Polarizability: 14.340178 Å^3
• Polar Surface Area: 17.82 Å^2

PROPERTIES

Product Information

• Purity: 98%