3-[4-(4-bromo-1H-pyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid

• ChemBase ID: 275156
• Molecular Formular: C12H8BrFN2O2
• Molecular Mass: 311.1065232
• Monoisotopic Mass: 309.97531773
• SMILES: n1(ncc(c1)Br)c1c(cc(/C=C/C(=O)O)cc1)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)F)n1ncc(c1)Br
• InChI: InChI=1S/C12H8BrFN2O2/c13-9-6-15-16(7-9)11-3-1-8(5-10(11)14)2-4-12(17)18/h1-7H,(H,17,18)
• InChIKey: HONOHYRIJIJOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-bromo-1H-pyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
• Synonyms: 3-[4-(4-bromo-1H-pyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD12856548
• PubChem SID: 164331066
• PubChem CID: 54593543

CALCULATED PROPERTIES

• Acid pKa: 3.8640044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4920969
• LogD (pH = 7.4): -0.09888579
• Log P: 3.1333594
• Molar Refractivity: 69.2608 cm^3
• Polarizability: 25.884407 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%