(2E)-3-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 233254
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: n1(nc(c(c1C)/C=C/C(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C14H13FN2O2/c1-9-13(7-8-14(18)19)10(2)17(16-9)12-5-3-11(15)4-6-12/h3-8H,1-2H3,(H,18,19)/b8-7+
• InChIKey: JYIHHJNVZYKKEZ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD06335027
• PubChem SID: 164289164
• PubChem CID: 2113896

CALCULATED PROPERTIES

• Acid pKa: 4.0226007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1587962
• LogD (pH = 7.4): -0.47871232
• Log P: 2.4513354
• Molar Refractivity: 71.3792 cm^3
• Polarizability: 26.467001 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%