2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-oxoacetamide

• ChemBase ID: 249678
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(=O)C(=O)N
• Canonical SMILES: NC(=O)C(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C13H13N3O2/c1-8-11(12(17)13(14)18)9(2)16(15-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,14,18)
• InChIKey: FOKABBOAIIQUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-oxoacetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-oxoacetamide

Database IDs

• MDL Number: MFCD07310993
• PubChem SID: 164305588
• PubChem CID: 4962587

CALCULATED PROPERTIES

• Acid pKa: 13.722514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1001074
• LogD (pH = 7.4): 1.1002927
• Log P: 1.1002948
• Molar Refractivity: 68.1808 cm^3
• Polarizability: 25.877077 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 111°C
• Hydrophobicity(logP): -0.129

Product Information

• Purity: 95%