1-[4-(chloromethyl)phenyl]-3-methyl-1H-pyrazole

• ChemBase ID: 246573
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: n1(nc(cc1)C)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)n1ccc(n1)C
• InChI: InChI=1S/C11H11ClN2/c1-9-6-7-14(13-9)11-4-2-10(8-12)3-5-11/h2-7H,8H2,1H3
• InChIKey: LOPFWVAUDUDBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)phenyl]-3-methyl-1H-pyrazole
• IUPAC Traditional name: 1-[4-(chloromethyl)phenyl]-3-methylpyrazole
• Synonyms: 1-[4-(chloromethyl)phenyl]-3-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD16770030
• PubChem SID: 164302483
• PubChem CID: 62488293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.777234
• LogD (pH = 7.4): 2.777671
• Log P: 2.7776766
• Molar Refractivity: 58.8781 cm^3
• Polarizability: 22.819592 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.027

Product Information

• Purity: 95%