3-[3-(2H-1,3-benzodioxol-5-yl)-4-formyl-1H-pyrazol-1-yl]propanenitrile

• ChemBase ID: 238351
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: c1(c(nn(c1)CCC#N)c1cc2c(OCO2)cc1)C=O
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc2c(c1)OCO2)C=O
• InChI: InChI=1S/C14H11N3O3/c15-4-1-5-17-7-11(8-18)14(16-17)10-2-3-12-13(6-10)20-9-19-12/h2-3,6-8H,1,5,9H2
• InChIKey: LVKLZJZDLLYWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-yl)-4-formyl-1H-pyrazol-1-yl]propanenitrile
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-yl)-4-formylpyrazol-1-yl]propanenitrile
• Synonyms: 3-[3-(1,3-benzodioxol-5-yl)-4-formyl-1H-pyrazol-1-yl]propanenitrile

Database IDs

• MDL Number: MFCD06655144
• PubChem SID: 164294261
• PubChem CID: 3688951

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5428361
• LogD (pH = 7.4): 1.5428619
• Log P: 1.5428623
• Molar Refractivity: 81.8398 cm^3
• Polarizability: 27.822447 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.513

Product Information

• Purity: 95%