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

• ChemBase ID: 54248
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(C(=O)OCC)cnn(c1C)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-14-15(10(12)2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• InChIKey: XYIOIOHRWLZCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1-phenylpyrazole-4-carboxylate
• Synonyms: 5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester; ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate; 5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic Acid Ethyl Ester; Ethyl 5-Methyl-1-phenylpyrazole-4-carboxylate; NSC 85879

Database IDs

• CAS Number: 89193-16-8
• MDL Number: MFCD00020741
• PubChem SID: 162059011
• PubChem CID: 96680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6188974
• LogD (pH = 7.4): 2.6189103
• Log P: 2.6189106
• Molar Refractivity: 66.3433 cm^3
• Polarizability: 25.43511 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Light Yellow Solid
• Melting Point: 47-49°C
• Partition Coefficient: 2.075

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%