2-[1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 121076
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1C)CC(=O)O)C
• InChI: InChI=1S/C14H16N2O3/c1-9-13(8-14(17)18)10(2)16(15-9)11-4-6-12(19-3)7-5-11/h4-7H,8H2,1-3H3,(H,17,18)
• InChIKey: USTRBMKAYTYTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
• Synonyms: 2-(1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• PubChem SID: 162215429
• PubChem CID: 20542659

CALCULATED PROPERTIES

• Acid pKa: 4.005498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30085003
• LogD (pH = 7.4): -1.3224967
• Log P: 1.5853995
• Molar Refractivity: 71.9317 cm^3
• Polarizability: 27.638783 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true