4-(2-methoxyethoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 270764
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1c(c(cn1c1ccccc1)OCCOC)C(=O)O
• Canonical SMILES: COCCOc1cn(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H14N2O4/c1-18-7-8-19-11-9-15(14-12(11)13(16)17)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)
• InChIKey: NBDCACPEPGHRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyethoxy)-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 4-(2-methoxyethoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12622309
• PubChem SID: 164326674
• PubChem CID: 43246410

CALCULATED PROPERTIES

• Acid pKa: 3.8148475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20998558
• LogD (pH = 7.4): -1.3576543
• Log P: 1.8978508
• Molar Refractivity: 68.8106 cm^3
• Polarizability: 26.666525 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.614

Product Information

• Purity: 95%