3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole

• ChemBase ID: 113268
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c1(Sc2c([N+](=O)[O-])cccc2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1Sc1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C11H11N3O2S/c1-7-11(8(2)13-12-7)17-10-6-4-3-5-9(10)14(15)16/h3-6H,1-2H3,(H,12,13)
• InChIKey: BHFNSUJWUNYOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole
• Synonyms: 3,5-Dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole

Database IDs

• MDL Number: MFCD01470728
• PubChem SID: 162098541
• PubChem CID: 867786

CALCULATED PROPERTIES

• Acid pKa: 14.586173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7358332
• LogD (pH = 7.4): 2.737079
• Log P: 2.7370949
• Molar Refractivity: 69.4954 cm^3
• Polarizability: 25.185896 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.195

Product Information

• Purity: 95+%