ethyl 4-bromo-5-methyl-1-phenyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 22559
• Molecular Formular: C13H13BrN2O2
• Molecular Mass: 309.15852
• Monoisotopic Mass: 308.01603967
• SMILES: n1(nc(c(c1C)Br)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1nn(c(c1Br)C)c1ccccc1
• InChI: InChI=1S/C13H13BrN2O2/c1-3-18-13(17)12-11(14)9(2)16(15-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
• InChIKey: VBUCVTTXWYINIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-5-methyl-1-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-5-methyl-1-phenylpyrazole-3-carboxylate
• Synonyms: Ethyl 4-bromo-5-methyl-1-phenylpyrazole-3-carboxylate; Ethyl 4-bromo-5-methyl-1-phenyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD09750914
• PubChem SID: 160985866
• PubChem CID: 26598038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5735135
• LogD (pH = 7.4): 3.5735135
• Log P: 3.5735135
• Molar Refractivity: 73.5941 cm^3
• Polarizability: 28.23219 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false