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

• ChemBase ID: 236543
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c1(c(nn(c1)CCC#N)c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(c(c1)OC)OC)C=O
• InChI: InChI=1S/C15H15N3O3/c1-20-13-5-4-11(8-14(13)21-2)15-12(10-19)9-18(17-15)7-3-6-16/h4-5,8-10H,3,7H2,1-2H3
• InChIKey: CBKFWAUOPVYEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358006
• PubChem SID: 164292453
• PubChem CID: 2513257

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6042595
• LogD (pH = 7.4): 1.604286
• Log P: 1.6042863
• Molar Refractivity: 88.9993 cm^3
• Polarizability: 30.38767 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.606

Product Information

• Purity: 95%