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

• ChemBase ID: 121269
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(n2nccc2)cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1n1cccn1)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-10-4-3-8(11(14)15)7-9(10)13-6-2-5-12-13/h2-7H,1H3,(H,14,15)
• InChIKey: GXYGQJONEIPUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215622
• PubChem CID: 71308082

CALCULATED PROPERTIES

• Acid pKa: 4.2330275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27043
• LogD (pH = 7.4): -1.4524843
• Log P: 1.5589759
• Molar Refractivity: 58.1391 cm^3
• Polarizability: 22.267118 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true