3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 121105
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(cc(n[nH]1)c1ccc(OCC(C)C)cc1)C(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C14H16N2O3/c1-9(2)8-19-11-5-3-10(4-6-11)12-7-13(14(17)18)16-15-12/h3-7,9H,8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: FLCYIDDPZWCGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[4-(2-methylpropoxy)phenyl]-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-isobutoxyphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162215458
• PubChem CID: 45588613

CALCULATED PROPERTIES

• Acid pKa: 3.4915705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9698573
• LogD (pH = 7.4): -0.40453362
• Log P: 2.9747214
• Molar Refractivity: 71.8507 cm^3
• Polarizability: 28.456217 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true