3-[3-(3,4-difluorophenyl)-4-formyl-1H-pyrazol-1-yl]propanenitrile

• ChemBase ID: 236864
• Molecular Formular: C13H9F2N3O
• Molecular Mass: 261.2268664
• Monoisotopic Mass: 261.07136836
• SMILES: c1(c(nn(c1)CCC#N)c1cc(c(cc1)F)F)C=O
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(c(c1)F)F)C=O
• InChI: InChI=1S/C13H9F2N3O/c14-11-3-2-9(6-12(11)15)13-10(8-19)7-18(17-13)5-1-4-16/h2-3,6-8H,1,5H2
• InChIKey: UWRIYTQRYGQIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358055
• PubChem SID: 164292774
• PubChem CID: 2513491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2050085
• LogD (pH = 7.4): 2.2050323
• Log P: 2.2050326
• Molar Refractivity: 76.5057 cm^3
• Polarizability: 24.729675 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%