3-[1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile

• ChemBase ID: 231425
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(n2c(c(cc2C)C(=O)CC#N)C)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)c1c(=O)n(n(c1C)C)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O2/c1-13-12-17(18(25)10-11-21)14(2)23(13)19-15(3)22(4)24(20(19)26)16-8-6-5-7-9-16/h5-9,12H,10H2,1-4H3
• InChIKey: GIQOWYANJGWYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
• Synonyms: 3-[1-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD03968145
• PubChem SID: 164287335
• PubChem CID: 3679586

CALCULATED PROPERTIES

• Acid pKa: 8.698708
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1439042
• LogD (pH = 7.4): 2.1228998
• Log P: 2.1441789
• Molar Refractivity: 101.862 cm^3
• Polarizability: 37.222744 Å^3
• Polar Surface Area: 69.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%