2-chloro-1-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 235267
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: N1=C(CCN1C(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)N1CCC(=N1)c1ccccc1
• InChI: InChI=1S/C11H11ClN2O/c12-8-11(15)14-7-6-10(13-14)9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: CDCJUMGCXOOIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3-phenyl-4,5-dihydropyrazol-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-3-phenyl-4,5-dihydro-1H-pyrazole

Database IDs

• MDL Number: MFCD06357432
• PubChem SID: 164291177
• PubChem CID: 4404985

CALCULATED PROPERTIES

• Acid pKa: 17.996248
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6534542
• LogD (pH = 7.4): 1.6534669
• Log P: 1.653467
• Molar Refractivity: 59.174 cm^3
• Polarizability: 22.566954 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%