4-methyl-3-(1H-pyrazol-4-yl)benzoic acid

• ChemBase ID: 660221
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(c2c[nH]nc2)cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1c[nH]nc1)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-7-2-3-8(11(14)15)4-10(7)9-5-12-13-6-9/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: KFBATMNIWVLWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(1H-pyrazol-4-yl)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(1H-pyrazol-4-yl)benzoic acid
• Synonyms: 4-methyl-3-(1H-pyrazol-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1876426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7635478
• LogD (pH = 7.4): -0.94733447
• Log P: 2.0956595
• Molar Refractivity: 57.179 cm^3
• Polarizability: 22.16928 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.6
• LOG S: -2.9
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2