3-(4-formyl-3-phenyl-1H-pyrazol-1-yl)propanenitrile

• ChemBase ID: 233356
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1(c(nn(c1)CCC#N)c1ccccc1)C=O
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccccc1)C=O
• InChI: InChI=1S/C13H11N3O/c14-7-4-8-16-9-12(10-17)13(15-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2
• InChIKey: AFTHLJYQIOKCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-formyl-3-phenyl-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile
• Synonyms: 3-(4-formyl-3-phenyl-1H-pyrazol-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD02705838
• PubChem SID: 164289266
• PubChem CID: 3155209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9196025
• LogD (pH = 7.4): 1.9196285
• Log P: 1.9196289
• Molar Refractivity: 76.0729 cm^3
• Polarizability: 25.35818 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%