ethyl 1-(2-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 41523
• Molecular Formular: C14H15BrN2O2
• Molecular Mass: 323.1851
• Monoisotopic Mass: 322.03168973
• SMILES: n1(nc(c(c1C)C(=O)OCC)C)c1c(Br)cccc1
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1ccccc1Br
• InChI: InChI=1S/C14H15BrN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
• InChIKey: TVYMLUPWSRLVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-bromophenyl)-3,5-dimethylpyrazole-4-carboxylate
• Synonyms: Ethyl 1-(2-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD07021454
• PubChem SID: 162046286
• PubChem CID: 16413304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5189033
• LogD (pH = 7.4): 3.5190318
• Log P: 3.5190334
• Molar Refractivity: 78.5576 cm^3
• Polarizability: 29.971777 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%