1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 42686
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1(nc(cc1C)C)CC(=O)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C13H15N3O/c1-9-6-10(2)16(15-9)8-13(17)11-4-3-5-12(14)7-11/h3-7H,8,14H2,1-2H3
• InChIKey: DUEWUNYSGOOXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
• Synonyms: 1-(3-Aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone

Database IDs

• MDL Number: MFCD03617767
• PubChem SID: 162047449
• PubChem CID: 3758949

CALCULATED PROPERTIES

• Acid pKa: 15.0418215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1303821
• LogD (pH = 7.4): 1.1352712
• Log P: 1.1353338
• Molar Refractivity: 79.3047 cm^3
• Polarizability: 25.126158 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 143 °C; 140-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%