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

• ChemBase ID: 278167
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: n1(nc(cc1C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C12H13ClN2/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11/h3-7H,8H2,1-2H3
• InChIKey: ZSEBRJMRDJSUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18307024
• PubChem SID: 164334077
• PubChem CID: 53621936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0577872
• LogD (pH = 7.4): 3.0605202
• Log P: 3.0605552
• Molar Refractivity: 74.12 cm^3
• Polarizability: 23.87109 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.466

Product Information

• Purity: 95%