2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid

• ChemBase ID: 695831
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: c1(cc(c2cn(nc2)C)ccc1F)C(=O)O
• Canonical SMILES: Cn1ncc(c1)c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C11H9FN2O2/c1-14-6-8(5-13-14)7-2-3-10(12)9(4-7)11(15)16/h2-6H,1H3,(H,15,16)
• InChIKey: XDMCZHXKRGOPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
• Synonyms: 2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2228618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4181512
• LogD (pH = 7.4): -1.5948253
• Log P: 1.6647376
• Molar Refractivity: 67.5702 cm^3
• Polarizability: 21.847712 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -2.37
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2