5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 68229
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: [nH]1n(c(=O)cc1C)c1ccccc1
• Canonical SMILES: Cc1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
• InChIKey: KZQYIMCESJLPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-methyl-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-Methyl-2-phenyl-1,2-dihydropyrazol-3-one

Database IDs

• CAS Number: 19735-89-8
• MDL Number: MFCD00127930
• PubChem SID: 162033961
• PubChem CID: 70335

CALCULATED PROPERTIES

• Acid pKa: 8.266748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2761797
• LogD (pH = 7.4): 1.2250394
• Log P: 1.2768778
• Molar Refractivity: 62.135 cm^3
• Polarizability: 19.050451 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%