4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanoic acid

• ChemBase ID: 35828
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1([nH]nc(c1)CCCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)CCCC(=O)O
• InChI: InChI=1S/C14H16N2O3/c1-19-12-7-5-10(6-8-12)13-9-11(15-16-13)3-2-4-14(17)18/h5-9H,2-4H2,1H3,(H,15,16)(H,17,18)
• InChIKey: RLRMHPGETMICOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanoic acid
• IUPAC Traditional name: 4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanoic acid
• Synonyms: 4-[5-(4-Methoxyphenyl)-1H-pyrazol-3-yl]-butanoic acid

Database IDs

• MDL Number: MFCD12027404
• PubChem SID: 160999135
• PubChem CID: 25219812

CALCULATED PROPERTIES

• Acid pKa: 4.1567063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7241979
• LogD (pH = 7.4): -0.97720104
• Log P: 2.0877867
• Molar Refractivity: 71.3081 cm^3
• Polarizability: 28.462744 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false