ethyl 5-bromo-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 41475
• Molecular Formular: C13H13BrN2O2
• Molecular Mass: 309.15852
• Monoisotopic Mass: 308.01603967
• SMILES: c1(c(cnn1c1ccc(cc1)C)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1cnn(c1Br)c1ccc(cc1)C
• InChI: InChI=1S/C13H13BrN2O2/c1-3-18-13(17)11-8-15-16(12(11)14)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
• InChIKey: VWWHZUAFUZATJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1-(4-methylphenyl)pyrazole-4-carboxylate
• Synonyms: Ethyl 5-bromo-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 959578-19-9
• MDL Number: MFCD03791222
• PubChem SID: 162046238
• PubChem CID: 2763974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4018774
• LogD (pH = 7.4): 3.4018788
• Log P: 3.4018788
• Molar Refractivity: 73.6396 cm^3
• Polarizability: 28.264837 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%