3-(chloromethyl)-1-methyl-5-phenyl-1H-pyrazole

• ChemBase ID: 101284
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: n1(nc(cc1c1ccccc1)CCl)C
• Canonical SMILES: ClCc1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C11H11ClN2/c1-14-11(7-10(8-12)13-14)9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: KAZKAWDJSYXNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-methyl-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-1-methyl-5-phenylpyrazole
• Synonyms: 3-(chloromethyl)-1-methyl-5-phenyl-1H-pyrazole

Database IDs

• CAS Number: 869901-13-3
• MDL Number: MFCD08271938
• PubChem SID: 162086841
• PubChem CID: 18525795

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6370103
• LogD (pH = 7.4): 2.6370459
• Log P: 2.6370463
• Molar Refractivity: 69.3198 cm^3
• Polarizability: 23.503677 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%