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

• ChemBase ID: 236825
• Molecular Formular: C16H12Cl2N2
• Molecular Mass: 303.18588
• Monoisotopic Mass: 302.03775375
• SMILES: n1n(cc(c1c1ccc(cc1)Cl)CCl)c1ccccc1
• Canonical SMILES: ClCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C16H12Cl2N2/c17-10-13-11-20(15-4-2-1-3-5-15)19-16(13)12-6-8-14(18)9-7-12/h1-9,11H,10H2
• InChIKey: JNYLUNACJAOEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02714779
• PubChem SID: 164292735
• PubChem CID: 2333890

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2833953
• LogD (pH = 7.4): 5.2834263
• Log P: 5.283427
• Molar Refractivity: 83.8556 cm^3
• Polarizability: 33.887756 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.312

Product Information

• Purity: 95%