4-(2-chloroethyl)-3,5-dimethyl-1-phenyl-1H-pyrazole

• ChemBase ID: 122145
• Molecular Formular: C13H15ClN2
• Molecular Mass: 234.7246
• Monoisotopic Mass: 234.09237617
• SMILES: n1(nc(c(c1C)CCCl)C)c1ccccc1
• Canonical SMILES: ClCCc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C13H15ClN2/c1-10-13(8-9-14)11(2)16(15-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
• InChIKey: MAHLRLOXCOTWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)-3,5-dimethyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-(2-chloroethyl)-3,5-dimethyl-1-phenylpyrazole
• Synonyms: 4-(2-chloroethyl)-3,5-dimethyl-1-phenyl-1H-pyrazole

Database IDs

• PubChem SID: 162216498
• PubChem CID: 12762348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2648032
• LogD (pH = 7.4): 3.2658854
• Log P: 3.2658992
• Molar Refractivity: 68.7828 cm^3
• Polarizability: 26.350988 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true