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

• ChemBase ID: 278280
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(nn(cc1)COc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)OCn1ccc(n1)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-17-9-2-4-10(5-3-9)18-8-14-7-6-11(13-14)12(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: HQBMTAYRTYFIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04050628
• PubChem SID: 164334190
• PubChem CID: 4773922

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26646894
• LogD (pH = 7.4): -1.4099189
• Log P: 2.0410185
• Molar Refractivity: 73.6705 cm^3
• Polarizability: 24.170433 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.924

Product Information

• Purity: 95%