1-[1-(2,4-dichlorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 285199
• Molecular Formular: C12H10Cl2N2O
• Molecular Mass: 269.1266
• Monoisotopic Mass: 268.01701831
• SMILES: n1(c(c(cn1)C(=O)C)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1ncc(c1C)C(=O)C
• InChI: InChI=1S/C12H10Cl2N2O/c1-7-10(8(2)17)6-15-16(7)12-4-3-9(13)5-11(12)14/h3-6H,1-2H3
• InChIKey: GCQWMPHBOXPKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,4-dichlorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(2,4-dichlorophenyl)-5-methylpyrazol-4-yl]ethanone
• Synonyms: 1-[1-(2,4-dichlorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one

Database IDs

• MDL Number: MFCD00103241
• PubChem SID: 180670730
• PubChem CID: 3850595

CALCULATED PROPERTIES

• Acid pKa: 15.335463
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.024335
• LogD (pH = 7.4): 3.024362
• Log P: 3.0243626
• Molar Refractivity: 69.5818 cm^3
• Polarizability: 26.673431 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.633

Product Information

• Purity: 95%