2-(4-amino-1H-pyrazol-1-yl)-N-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase ID: 271133
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: n1(ncc(c1)N)CC(=O)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)Cn1ncc(c1)N
• InChI: InChI=1S/C12H14N4OS/c1-18-11-4-2-10(3-5-11)15-12(17)8-16-7-9(13)6-14-16/h2-7H,8,13H2,1H3,(H,15,17)
• InChIKey: NPVVLAUHMVSDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-[4-(methylsulfanyl)phenyl]acetamide
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-N-[4-(methylsulfanyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD11980252
• PubChem SID: 164327043
• PubChem CID: 43382452

CALCULATED PROPERTIES

• Acid pKa: 13.296176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1126498
• LogD (pH = 7.4): 1.1126814
• Log P: 1.1126822
• Molar Refractivity: 86.7826 cm^3
• Polarizability: 27.634539 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.993

Product Information

• Purity: 95%