2-chloro-N-{2-[(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]phenyl}acetamide

• ChemBase ID: 81608
• Molecular Formular: C13H13ClN4O3S
• Molecular Mass: 340.78532
• Monoisotopic Mass: 340.03968898
• SMILES: n1(c(c(c(n1)C)[N+](=O)[O-])Sc1ccccc1NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)Nc1ccccc1Sc1n(C)nc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C13H13ClN4O3S/c1-8-12(18(20)21)13(17(2)16-8)22-10-6-4-3-5-9(10)15-11(19)7-14/h3-6H,7H2,1-2H3,(H,15,19)
• InChIKey: TZOUXXNVQWAKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(2,5-dimethyl-4-nitropyrazol-3-yl)sulfanyl]phenyl}acetamide
• Synonyms: N1-{2-[(1,3-Dimethyl-4-nitro-1H-pyrazol-5-yl)thio]phenyl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD00103827
• PubChem SID: 162068727
• PubChem CID: 2777512

CALCULATED PROPERTIES

• Acid pKa: 12.396636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5255408
• LogD (pH = 7.4): 2.5255506
• Log P: 2.525555
• Molar Refractivity: 98.4312 cm^3
• Polarizability: 32.007957 Å^3
• Polar Surface Area: 92.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful