1-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 28354
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1(ncc(c1)C(=O)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1ncc(c1)C(=O)C
• InChI: InChI=1S/C11H9ClN2O/c1-8(15)9-6-13-14(7-9)11-5-3-2-4-10(11)12/h2-7H,1H3
• InChIKey: MHYWAOIBAMAHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(2-chlorophenyl)pyrazol-4-yl]ethanone
• Synonyms: 1-[1-(2-Chlorophenyl)-1H-pyrazol-4-yl]ethanone

Database IDs

• CAS Number: 925155-57-3
• MDL Number: MFCD08691479
• PubChem SID: 160991661
• PubChem CID: 16640661

CALCULATED PROPERTIES

• Acid pKa: 15.195506
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2207487
• LogD (pH = 7.4): 2.2207565
• Log P: 2.2207565
• Molar Refractivity: 59.6273 cm^3
• Polarizability: 23.0236 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false