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

• ChemBase ID: 236827
• Molecular Formular: C16H13ClN2
• Molecular Mass: 268.74082
• Monoisotopic Mass: 268.07672611
• SMILES: n1n(cc(c1c1ccccc1)CCl)c1ccccc1
• Canonical SMILES: ClCc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H13ClN2/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11H2
• InChIKey: KIJMYHFMHWASDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02714800
• PubChem SID: 164292737
• PubChem CID: 2333908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6793504
• LogD (pH = 7.4): 4.679382
• Log P: 4.6793823
• Molar Refractivity: 79.0508 cm^3
• Polarizability: 32.08436 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 4.556

Product Information

• Purity: 95%