2-[1-(3-bromophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 279038
• Molecular Formular: C12H11BrN2O3
• Molecular Mass: 311.13134
• Monoisotopic Mass: 309.99530422
• SMILES: N1(N=C(C(C1=O)CC(=O)O)C)c1cc(Br)ccc1
• Canonical SMILES: OC(=O)CC1C(=NN(C1=O)c1cccc(c1)Br)C
• InChI: InChI=1S/C12H11BrN2O3/c1-7-10(6-11(16)17)12(18)15(14-7)9-4-2-3-8(13)5-9/h2-5,10H,6H2,1H3,(H,16,17)
• InChIKey: BVFFCOHQCJERCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid
• Synonyms: 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD12076276
• PubChem SID: 164334948
• PubChem CID: 43542645

CALCULATED PROPERTIES

• Acid pKa: 3.2631478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25500265
• LogD (pH = 7.4): -1.4708825
• Log P: 1.9627664
• Molar Refractivity: 67.9562 cm^3
• Polarizability: 26.047346 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.985

Product Information

• Purity: 95%