4-(4-chlorophenoxy)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 101979
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: c1(c([nH]nc1C)C)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H11ClN2O/c1-7-11(8(2)14-13-7)15-10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,13,14)
• InChIKey: QXLYWPSHWUVDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 562817-22-5
• MDL Number: MFCD02180807
• PubChem SID: 162088681
• PubChem CID: 2745036

CALCULATED PROPERTIES

• Acid pKa: 15.02973
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.712325
• LogD (pH = 7.4): 2.7126884
• Log P: 2.7126932
• Molar Refractivity: 60.5322 cm^3
• Polarizability: 22.857391 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%