1-benzyl-4-chloro-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 124569
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: n1(nc(c(c1C)Cl)C)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C12H13ClN2/c1-9-12(13)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
• InChIKey: MGZFPUGDYPQSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-chloro-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-benzyl-4-chloro-3,5-dimethylpyrazole
• Synonyms: 1-benzyl-4-chloro-3,5-dimethyl-1H-pyrazole

Database IDs

• PubChem SID: 162218922
• PubChem CID: 51052012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.06006
• LogD (pH = 7.4): 3.060549
• Log P: 3.0605552
• Molar Refractivity: 74.12 cm^3
• Polarizability: 23.906929 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true