3-oxo-3-[4-(1H-pyrazol-1-yl)phenyl]propanenitrile

• ChemBase ID: 42917
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: n1(nccc1)c1ccc(C(=O)CC#N)cc1
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C12H9N3O/c13-7-6-12(16)10-2-4-11(5-3-10)15-9-1-8-14-15/h1-5,8-9H,6H2
• InChIKey: CFRVKJABOXUECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[4-(1H-pyrazol-1-yl)phenyl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[4-(pyrazol-1-yl)phenyl]propanenitrile
• Synonyms: 3-Oxo-3-[4-(1H-pyrazol-1-yl)phenyl]propanenitrile

Database IDs

• MDL Number: MFCD12025838
• PubChem SID: 162047680
• PubChem CID: 40147989

CALCULATED PROPERTIES

• Acid pKa: 9.081273
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5667182
• LogD (pH = 7.4): 1.5579429
• Log P: 1.5668892
• Molar Refractivity: 60.1459 cm^3
• Polarizability: 22.821161 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%