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

• ChemBase ID: 101285
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: n1n(c(cc1c1ccccc1)CCl)C
• Canonical SMILES: ClCc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C11H11ClN2/c1-14-10(8-12)7-11(13-14)9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: IWLXERDRDLVWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 869901-14-4
• MDL Number: MFCD08271944
• PubChem SID: 162086771
• PubChem CID: 18525796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.941331
• LogD (pH = 7.4): 2.9414237
• Log P: 2.9414248
• Molar Refractivity: 69.47 cm^3
• Polarizability: 23.510534 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%