4-formylphenyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 283465
• Molecular Formular: C12H9BrN2O3
• Molecular Mass: 309.11546
• Monoisotopic Mass: 307.97965416
• SMILES: c1(c(cn(n1)C)Br)C(=O)Oc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OC(=O)c1nn(cc1Br)C
• InChI: InChI=1S/C12H9BrN2O3/c1-15-6-10(13)11(14-15)12(17)18-9-4-2-8(7-16)3-5-9/h2-7H,1H3
• InChIKey: FKVYLLJHNLEMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: 4-formylphenyl 4-bromo-1-methylpyrazole-3-carboxylate
• Synonyms: 4-formylphenyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD02253749
• PubChem SID: 180668996
• PubChem CID: 1229857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7296464
• LogD (pH = 7.4): 2.7296467
• Log P: 2.7296467
• Molar Refractivity: 80.5991 cm^3
• Polarizability: 25.915009 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%