3-[3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazol-4-yl]propanenitrile

• ChemBase ID: 91393
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: n1(nc(c(c1C)CCC#N)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: N#CCCc1c(C)nn(c1C)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H17N3O2S/c1-11-6-8-14(9-7-11)21(19,20)18-13(3)15(5-4-10-16)12(2)17-18/h6-9H,4-5H2,1-3H3
• InChIKey: SEOZKXDPWAUHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazol-4-yl]propanenitrile
• IUPAC Traditional name: 3-[3,5-dimethyl-1-(4-methylbenzenesulfonyl)pyrazol-4-yl]propanenitrile
• Synonyms: 3,5-Dimethyl-4-(2-cyanoethyl)-1-(4-toluenesulphonyl)pyrazole

Database IDs

• MDL Number: MFCD04038990
• PubChem SID: 162078092
• PubChem CID: 4589529

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1913338
• LogD (pH = 7.4): 2.1914215
• Log P: 2.1914225
• Molar Refractivity: 82.436 cm^3
• Polarizability: 31.524357 Å^3
• Polar Surface Area: 75.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant