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

• ChemBase ID: 66407
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: [nH]1nc(cc1c1ccc(cc1)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc([nH]n1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H14N2O3/c20-17(21)16-10-15(18-19-16)13-6-8-14(9-7-13)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)(H,20,21)
• InChIKey: JFCYETQEMDKJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 795260-68-3
• MDL Number: MFCD05170153
• PubChem SID: 162032145
• PubChem CID: 3656861

CALCULATED PROPERTIES

• Acid pKa: 3.167387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1456736
• LogD (pH = 7.4): 0.0036673872
• Log P: 3.4548914
• Molar Refractivity: 82.7191 cm^3
• Polarizability: 32.522038 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%