1-[4-(1H-pyrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 253574
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(nccc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C11H10N2O/c1-9(14)10-3-5-11(6-4-10)13-8-2-7-12-13/h2-8H,1H3
• InChIKey: SGXKUEXZFMNYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-pyrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(pyrazol-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(1H-pyrazol-1-yl)phenyl]ethanone

Database IDs

• CAS Number: 25699-98-3
• MDL Number: MFCD08572143
• PubChem SID: 164309484
• PubChem CID: 12238134

CALCULATED PROPERTIES

• Acid pKa: 16.42698
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6166546
• LogD (pH = 7.4): 1.6167111
• Log P: 1.6167119
• Molar Refractivity: 54.8225 cm^3
• Polarizability: 21.147364 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%