4-(chloromethyl)-3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazole

• ChemBase ID: 236826
• Molecular Formular: C18H17ClN2
• Molecular Mass: 296.79398
• Monoisotopic Mass: 296.10802623
• SMILES: n1n(cc(c1c1cc(c(cc1)C)C)CCl)c1ccccc1
• Canonical SMILES: ClCc1cn(nc1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C18H17ClN2/c1-13-8-9-15(10-14(13)2)18-16(11-19)12-21(20-18)17-6-4-3-5-7-17/h3-10,12H,11H2,1-2H3
• InChIKey: MXTGNJBFKJRMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06345753
• PubChem SID: 164292736
• PubChem CID: 2121586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7061906
• LogD (pH = 7.4): 5.7062244
• Log P: 5.706225
• Molar Refractivity: 89.1332 cm^3
• Polarizability: 35.61391 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.504

Product Information

• Purity: 95%