1-benzyl-5-chloro-4-(chloromethyl)-3-methyl-1H-pyrazole

• ChemBase ID: 260923
• Molecular Formular: C12H12Cl2N2
• Molecular Mass: 255.14308
• Monoisotopic Mass: 254.03775375
• SMILES: n1(c(c(c(n1)C)CCl)Cl)Cc1ccccc1
• Canonical SMILES: ClCc1c(C)nn(c1Cl)Cc1ccccc1
• InChI: InChI=1S/C12H12Cl2N2/c1-9-11(7-13)12(14)16(15-9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: PTQJZIKKIGXUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-chloro-4-(chloromethyl)-3-methyl-1H-pyrazole
• IUPAC Traditional name: 1-benzyl-5-chloro-4-(chloromethyl)-3-methylpyrazole
• Synonyms: 1-benzyl-5-chloro-4-(chloromethyl)-3-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD11208506
• PubChem SID: 164316833
• PubChem CID: 43156589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1630397
• LogD (pH = 7.4): 3.163244
• Log P: 3.1632466
• Molar Refractivity: 78.8383 cm^3
• Polarizability: 25.826488 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 3.736

Product Information

• Purity: 95%