3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxybenzoic acid

• ChemBase ID: 121270
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c2cc(C(=O)O)ccc2OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1n1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-8-6-9(2)15(14-8)11-7-10(13(16)17)4-5-12(11)18-3/h4-7H,1-3H3,(H,16,17)
• InChIKey: DUQZCVLLRKTZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-4-methoxybenzoic acid
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxybenzoic acid

Database IDs

• PubChem SID: 162215623
• PubChem CID: 71308083

CALCULATED PROPERTIES

• Acid pKa: 4.2557244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59987485
• LogD (pH = 7.4): -1.1217313
• Log P: 1.6509893
• Molar Refractivity: 67.8803 cm^3
• Polarizability: 25.784487 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true