3-{3-[4-(difluoromethoxy)-3-methoxyphenyl]-4-formyl-1H-pyrazol-1-yl}propanenitrile

• ChemBase ID: 236745
• Molecular Formular: C15H13F2N3O3
• Molecular Mass: 321.2788264
• Monoisotopic Mass: 321.09249773
• SMILES: c1(c(nn(c1)CCC#N)c1cc(c(OC(F)F)cc1)OC)C=O
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(c(c1)OC)OC(F)F)C=O
• InChI: InChI=1S/C15H13F2N3O3/c1-22-13-7-10(3-4-12(13)23-15(16)17)14-11(9-21)8-20(19-14)6-2-5-18/h3-4,7-9,15H,2,6H2,1H3
• InChIKey: ZVFRDMXZVOOSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(difluoromethoxy)-3-methoxyphenyl]-4-formyl-1H-pyrazol-1-yl}propanenitrile
• IUPAC Traditional name: 3-{3-[4-(difluoromethoxy)-3-methoxyphenyl]-4-formylpyrazol-1-yl}propanenitrile
• Synonyms: 3-{3-[4-(difluoromethoxy)-3-methoxyphenyl]-4-formyl-1H-pyrazol-1-yl}propanenitrile

Database IDs

• MDL Number: MFCD06358064
• PubChem SID: 164292655
• PubChem CID: 2513526

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.5310442
• Log P: 2.5310445
• Molar Refractivity: 89.0082 cm^3
• Polarizability: 29.90314 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5310187

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%