4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine

• ChemBase ID: 81252
• Molecular Formular: C9H14ClN3O3S
• Molecular Mass: 279.74376
• Monoisotopic Mass: 279.04444
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)N1CCOCC1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CCOCC1)Cl)C
• InChI: InChI=1S/C9H14ClN3O3S/c1-7-8(9(10)12(2)11-7)17(14,15)13-3-5-16-6-4-13/h3-6H2,1-2H3
• InChIKey: MNFRXXGOMFQWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine
• IUPAC Traditional name: 4-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)morpholine
• Synonyms: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]morpholine

Database IDs

• MDL Number: MFCD00113902
• PubChem SID: 162068371
• PubChem CID: 2777120

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3136044
• LogD (pH = 7.4): -0.3135864
• Log P: -0.31358618
• Molar Refractivity: 75.3846 cm^3
• Polarizability: 25.404924 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true