3-hydroxy-5-[4-(1H-pyrazol-5-yl)phenyl]benzoic acid

• ChemBase ID: 847399
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c1(C(=O)O)cc(c2ccc(c3[nH]ncc3)cc2)cc(c1)O
• Canonical SMILES: Oc1cc(cc(c1)C(=O)O)c1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C16H12N2O3/c19-14-8-12(7-13(9-14)16(20)21)10-1-3-11(4-2-10)15-5-6-17-18-15/h1-9,19H,(H,17,18)(H,20,21)
• InChIKey: GIJWJRMXNNIHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-[4-(1H-pyrazol-5-yl)phenyl]benzoic acid
• IUPAC Traditional name: 3-hydroxy-5-[4-(2H-pyrazol-3-yl)phenyl]benzoic acid
• Synonyms: 5-hydroxy-4'-(1H-pyrazol-5-yl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7774835
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1133631
• LogD (pH = 7.4): -0.43512782
• Log P: 2.7288191
• Molar Refractivity: 79.1324 cm^3
• Polarizability: 31.968218 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.34
• LOG S: -3.52
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 3