1-(2,5-dimethylphenoxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278282
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(nn(cc1)COc1c(ccc(c1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)OCn1ccc(n1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3/c1-9-3-4-10(2)12(7-9)18-8-15-6-5-11(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: XOQZWRSBZGRLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenoxymethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dimethylphenoxymethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2,5-dimethylphenoxymethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04967918
• PubChem SID: 164334192
• PubChem CID: 7017319

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9180451
• LogD (pH = 7.4): -0.22540483
• Log P: 3.2255325
• Molar Refractivity: 77.2897 cm^3
• Polarizability: 25.140709 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.833

Product Information

• Purity: 95%