2-[1-(4-fluorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 60841
• Molecular Formular: C12H11FN2O3
• Molecular Mass: 250.2257432
• Monoisotopic Mass: 250.07537044
• SMILES: n1(c(c(c(n1)C)CC(=O)O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O3/c1-7-10(6-11(16)17)12(18)15(14-7)9-4-2-8(13)3-5-9/h2-5,18H,6H2,1H3,(H,16,17)
• InChIKey: VBUUSHQDCJHJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-fluorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [1-(4-fluorophenyl)-5-hydroxy-3-methylpyrazol-4-yl]acetic acid
• Synonyms: [1-(4-Fluorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD19103540
• PubChem SID: 162026582
• PubChem CID: 26316630

CALCULATED PROPERTIES

• Acid pKa: 3.7535472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.075761825
• LogD (pH = 7.4): -2.3925393
• Log P: 1.5435896
• Molar Refractivity: 61.7694 cm^3
• Polarizability: 23.706408 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false