1-(2,4-dimethylphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 63643
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: Cc1cc(C)c(N2N=C(c3ccccc3)CC2=O)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)N1N=C(CC1=O)c1ccccc1
• InChI: InChI=1S/C17H16N2O/c1-12-8-9-16(13(2)10-12)19-17(20)11-15(18-19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
• InChIKey: WRZVVRSAOFCMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(2,4-dimethylphenyl)-5-phenyl-4H-pyrazol-3-one
• Synonyms: 1-(2,4-Dimethylphenyl)-3-phenyl-1H-pyrazole-5(4H)-one

Database IDs

• CAS Number: 1003751-09-4
• MDL Number: MFCD13623268
• PubChem SID: 162029382
• PubChem CID: 8080981

CALCULATED PROPERTIES

• Acid pKa: 13.587275
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9781568
• LogD (pH = 7.4): 3.9781566
• Log P: 3.978157
• Molar Refractivity: 79.8409 cm^3
• Polarizability: 30.160543 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%