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

• ChemBase ID: 234738
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: c1(c(nn(c1)CCC#N)c1ccc(cc1)OC)C=O
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(cc1)OC)C=O
• InChI: InChI=1S/C14H13N3O2/c1-19-13-5-3-11(4-6-13)14-12(10-18)9-17(16-14)8-2-7-15/h3-6,9-10H,2,8H2,1H3
• InChIKey: AEPGVYWMAWPXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04208590
• PubChem SID: 164290648
• PubChem CID: 2079433

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7619275
• LogD (pH = 7.4): 1.7619572
• Log P: 1.7619575
• Molar Refractivity: 82.5361 cm^3
• Polarizability: 27.86429 Å^3
• Polar Surface Area: 67.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%