4-(chloromethyl)-1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole hydrochloride

• ChemBase ID: 279186
• Molecular Formular: C13H15Cl3N2
• Molecular Mass: 305.6306
• Monoisotopic Mass: 304.03008153
• SMILES: n1(nc(c(c1C)CCl)C)Cc1ccc(Cl)cc1.Cl
• Canonical SMILES: ClCc1c(C)nn(c1C)Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C13H14Cl2N2.ClH/c1-9-13(7-14)10(2)17(16-9)8-11-3-5-12(15)6-4-11;/h3-6H,7-8H2,1-2H3;1H
• InChIKey: RBFLWYAHUYASBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazole hydrochloride
• Synonyms: 4-(chloromethyl)-1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD20233617
• PubChem SID: 164335096
• PubChem CID: 54595182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6460555
• LogD (pH = 7.4): 3.6477752
• Log P: 3.6477973
• Molar Refractivity: 83.9869 cm^3
• Polarizability: 27.542326 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.928

Product Information

• Purity: 95%