5-methyl-3-[4-(propan-2-yl)phenyl]-1H-pyrazole

• ChemBase ID: 173844
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c1c(ccc(c1)c1cc([nH]n1)C)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1n[nH]c(c1)C)C
• InChI: InChI=1S/C13H16N2/c1-9(2)11-4-6-12(7-5-11)13-8-10(3)14-15-13/h4-9H,1-3H3,(H,14,15)
• InChIKey: XPSNOXNONNFMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[4-(propan-2-yl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-(4-isopropylphenyl)-5-methyl-1H-pyrazole
• Synonyms: 5-Methyl-3-[4-(1-methylethyl)phenyl]-1H-pyrazole; 3-Cumenyl-5-methylpyrazole; 5-Methyl-3-p-isopropylphenylpyrazole

Database IDs

• CAS Number: 1035092-07-9
• PubChem SID: 164229754
• PubChem CID: 15328343

CALCULATED PROPERTIES

• Acid pKa: 14.942685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.754545
• LogD (pH = 7.4): 3.7550693
• Log P: 3.755076
• Molar Refractivity: 63.8501 cm^3
• Polarizability: 25.384344 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M314775

Used in the syntheses of nickel(II), zinc(II) and palladium(II) complexes derived from three pyrazole-based polydentate ligands.

REFERENCES

• Trofimenko, S., et al.: Chem. Rev., 93, 943 (1993)
• Bonomo, R., et al.: J. Inorg. Biochem., 53, 127 (1993)