3-(4-butoxyphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 35528
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OCCCC)C(=O)O
• Canonical SMILES: CCCCOc1ccc(cc1)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C14H16N2O3/c1-2-3-8-19-11-6-4-10(5-7-11)13-12(14(17)18)9-15-16-13/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: RECQBVSLKXJYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-butoxyphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-butoxyphenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(4-Butoxyphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12027306
• PubChem SID: 160998835
• PubChem CID: 12189270

CALCULATED PROPERTIES

• Acid pKa: 3.3857887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0168818
• LogD (pH = 7.4): -0.27625492
• Log P: 3.1343162
• Molar Refractivity: 72.1026 cm^3
• Polarizability: 28.455395 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