N-(4-hydroxyphenyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 259565
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(nccc1)CC(=O)Nc1ccc(cc1)O
• Canonical SMILES: O=C(Cn1cccn1)Nc1ccc(cc1)O
• InChI: InChI=1S/C11H11N3O2/c15-10-4-2-9(3-5-10)13-11(16)8-14-7-1-6-12-14/h1-7,15H,8H2,(H,13,16)
• InChIKey: BSUVSWPKCMWXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-2-(pyrazol-1-yl)acetamide
• Synonyms: N-(4-hydroxyphenyl)-2-(1H-pyrazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD11172590
• PubChem SID: 164315475
• PubChem CID: 28788954

CALCULATED PROPERTIES

• Acid pKa: 9.443766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0096643
• LogD (pH = 7.4): 1.0059384
• Log P: 1.0098257
• Molar Refractivity: 71.3042 cm^3
• Polarizability: 22.229942 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.552

Product Information

• Purity: 95%