1-(4-chlorophenyl)-5-methoxy-3-methyl-1H-pyrazole

• ChemBase ID: 230632
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1(c(cc(n1)C)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc(nn1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H11ClN2O/c1-8-7-11(15-2)14(13-8)10-5-3-9(12)4-6-10/h3-7H,1-2H3
• InChIKey: CPUIYWMFPWOIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-methoxy-3-methyl-1H-pyrazole
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-methoxy-3-methylpyrazole
• Synonyms: 1-(4-Chloro-phenyl)-5-methoxy-3-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD02704661
• PubChem SID: 164286542
• PubChem CID: 2318102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7255292
• LogD (pH = 7.4): 2.7260916
• Log P: 2.726099
• Molar Refractivity: 59.5325 cm^3
• Polarizability: 23.536793 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.561

Product Information

• Purity: 95%