2-fluoro-5-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 517671
• Molecular Formular: C12H11FN2O3
• Molecular Mass: 250.2257432
• Monoisotopic Mass: 250.07537044
• SMILES: n1(ncc(c1)CCO)c1cc(C(=O)O)c(cc1)F
• Canonical SMILES: OCCc1cnn(c1)c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C12H11FN2O3/c13-11-2-1-9(5-10(11)12(17)18)15-7-8(3-4-16)6-14-15/h1-2,5-7,16H,3-4H2,(H,17,18)
• InChIKey: QSXAZTQIWPSHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 2-fluoro-5-[4-(2-hydroxyethyl)pyrazol-1-yl]benzoic acid
• Synonyms: 2-fluoro-5-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1618369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94185376
• LogD (pH = 7.4): -2.0728884
• Log P: 1.2263148
• Molar Refractivity: 63.4632 cm^3
• Polarizability: 23.700043 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -1.79