3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 229569
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-12-16(20-17(23)13-7-6-8-14(19)11-13)18(24)22(21(12)2)15-9-4-3-5-10-15/h3-11H,19H2,1-2H3,(H,20,23)
• InChIKey: LWAAUSFQUGYCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 3-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
• Synonyms: 3-Amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-benzamide

Database IDs

• MDL Number: MFCD02704735
• PubChem SID: 164285479
• PubChem CID: 2318204

CALCULATED PROPERTIES

• Acid pKa: 13.275507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1772937
• LogD (pH = 7.4): 1.1790389
• Log P: 1.1790617
• Molar Refractivity: 94.8564 cm^3
• Polarizability: 34.462833 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7 - 9°C
• Hydrophobicity(logP): -0.539

Product Information

• Purity: 95%