3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 17305
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(c2cc([nH]n2)C(=O)O)c(cccc1)OCCCC
• Canonical SMILES: CCCCOc1ccccc1c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C14H16N2O3/c1-2-3-8-19-13-7-5-4-6-10(13)11-9-12(14(17)18)16-15-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: QIQCBXKHCDZQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2-butoxyphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-(2-Butoxy-phenyl)-2H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD03030208
• PubChem SID: 160980612
• PubChem CID: 3160167

CALCULATED PROPERTIES

• Acid pKa: 3.4877372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0486584
• LogD (pH = 7.4): -0.32503736
• Log P: 3.0543172
• Molar Refractivity: 71.9801 cm^3
• Polarizability: 28.463793 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