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

• ChemBase ID: 283874
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(nn(cc1)COc1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)OCn1ccc(n1)C(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-2-10-3-5-11(6-4-10)18-9-15-8-7-12(14-15)13(16)17/h3-8H,2,9H2,1H3,(H,16,17)
• InChIKey: QRUNMMRCPOIZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967922
• PubChem SID: 180669405
• PubChem CID: 19618671

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8491924
• LogD (pH = 7.4): -0.29425755
• Log P: 3.1566796
• Molar Refractivity: 76.8495 cm^3
• Polarizability: 25.213524 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.863

Product Information

• Purity: 95%