3-methyl-1-[4-(morpholine-4-sulfonyl)-2-nitrophenyl]-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 251083
• Molecular Formular: C14H16N4O6S
• Molecular Mass: 368.36504
• Monoisotopic Mass: 368.07905525
• SMILES: S(=O)(=O)(c1cc(c(N2C(=O)CC(=N2)C)cc1)[N+](=O)[O-])N1CCOCC1
• Canonical SMILES: CC1=NN(C(=O)C1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H16N4O6S/c1-10-8-14(19)17(15-10)12-3-2-11(9-13(12)18(20)21)25(22,23)16-4-6-24-7-5-16/h2-3,9H,4-8H2,1H3
• InChIKey: YSEWOKHCDBYIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(morpholine-4-sulfonyl)-2-nitrophenyl]-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-methyl-2-[4-(morpholine-4-sulfonyl)-2-nitrophenyl]-4H-pyrazol-3-one
• Synonyms: 3-methyl-1-[4-(morpholine-4-sulfonyl)-2-nitrophenyl]-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD03147320
• PubChem SID: 164306993
• PubChem CID: 3665526

CALCULATED PROPERTIES

• Acid pKa: 13.410478
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.30156726
• LogD (pH = 7.4): 0.30156684
• Log P: 0.30156726
• Molar Refractivity: 87.843 cm^3
• Polarizability: 33.59146 Å^3
• Polar Surface Area: 125.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.214

Product Information

• Purity: 95%