2-chloro-N-[3-(methylsulfanyl)-4-(4-nitrophenyl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 81517
• Molecular Formular: C12H11ClN4O3S
• Molecular Mass: 326.75874
• Monoisotopic Mass: 326.02403891
• SMILES: [nH]1c(c(c2ccc(cc2)[N+](=O)[O-])c(n1)SC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1[nH]nc(c1c1ccc(cc1)[N+](=O)[O-])SC
• InChI: InChI=1S/C12H11ClN4O3S/c1-21-12-10(11(15-16-12)14-9(18)6-13)7-2-4-8(5-3-7)17(19)20/h2-5H,6H2,1H3,(H2,14,15,16,18)
• InChIKey: ZRDDNMHGOLDEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(methylsulfanyl)-4-(4-nitrophenyl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(methylsulfanyl)-4-(4-nitrophenyl)-2H-pyrazol-3-yl]acetamide
• Synonyms: N1-[3-(methylthio)-4-(4-nitrophenyl)-1H-pyrazol-5-yl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00122017
• PubChem SID: 162068636
• PubChem CID: 3785051

CALCULATED PROPERTIES

• Acid pKa: 12.561908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9516463
• LogD (pH = 7.4): 2.951656
• Log P: 2.9516592
• Molar Refractivity: 84.1482 cm^3
• Polarizability: 31.62188 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true