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

• ChemBase ID: 34375
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(ccc(n1)c1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccn(n1)CC(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-17-10-4-2-9(3-5-10)11-6-7-14(13-11)8-12(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: HRGBMNMEZRJNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxyphenyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid
• Synonyms: [3-(4-Methoxyphenyl)-1H-pyrazol-1-yl]acetic acid; 3-(4-Methoxyphenyl)-(1H-pyrazol-1-yl)acetic acid; 2-(3-(4-Methoxyphenyl)-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 959584-25-9
• MDL Number: MFCD00665860
• PubChem SID: 160997682
• PubChem CID: 2736767

CALCULATED PROPERTIES

• Acid pKa: 3.6719563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08427591
• LogD (pH = 7.4): -1.5671043
• Log P: 1.6308379
• Molar Refractivity: 72.2734 cm^3
• Polarizability: 24.788626 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%