ethyl 5-benzamido-1-phenyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 240003
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c1(c(cnn1c1ccccc1)C(=O)OCC)NC(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H17N3O3/c1-2-25-19(24)16-13-20-22(15-11-7-4-8-12-15)17(16)21-18(23)14-9-5-3-6-10-14/h3-13H,2H2,1H3,(H,21,23)
• InChIKey: AUMKOSRYVPNTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-benzamido-1-phenyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-benzamido-1-phenylpyrazole-4-carboxylate
• Synonyms: ethyl 5-benzamido-1-phenyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD00501575
• PubChem SID: 164295913
• PubChem CID: 692663

CALCULATED PROPERTIES

• Acid pKa: 10.293487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.250516
• LogD (pH = 7.4): 4.249998
• Log P: 4.250525
• Molar Refractivity: 95.9804 cm^3
• Polarizability: 36.28242 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.865

Product Information

• Purity: 95%