4-(chloromethyl)-3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole

• ChemBase ID: 245513
• Molecular Formular: C17H15ClN2O
• Molecular Mass: 298.7668
• Monoisotopic Mass: 298.08729079
• SMILES: n1n(cc(c1c1ccc(cc1)OC)CCl)c1ccccc1
• Canonical SMILES: ClCc1cn(nc1c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C17H15ClN2O/c1-21-16-9-7-13(8-10-16)17-14(11-18)12-20(19-17)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
• InChIKey: DGMIAFQGZIXSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-(chloromethyl)-3-(4-methoxyphenyl)-1-phenylpyrazole
• Synonyms: 4-(chloromethyl)-3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD06655299
• PubChem SID: 164301423
• PubChem CID: 2526732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5216746
• LogD (pH = 7.4): 4.5217104
• Log P: 4.521711
• Molar Refractivity: 85.514 cm^3
• Polarizability: 34.55853 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 4.545

Product Information

• Purity: 95%