3-(4-fluorophenyl)-5-(methylsulfanyl)-1H-pyrazole

• ChemBase ID: 9666
• Molecular Formular: C10H9FN2S
• Molecular Mass: 208.2552632
• Monoisotopic Mass: 208.04704752
• SMILES: c1c(n[nH]c1SC)c1ccc(cc1)F
• Canonical SMILES: CSc1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C10H9FN2S/c1-14-10-6-9(12-13-10)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)
• InChIKey: ZDFTZMJWTJLPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5-(methylsulfanyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-fluorophenyl)-5-(methylsulfanyl)-1H-pyrazole
• Synonyms: 3-(4-Fluorophenyl)-5-(methylthio)pyrazole; 3-(4-fluorophenyl)-5-(methylthio)-1H-pyrazole; 3-(4-Fluorophenyl)-5-(methylthio)-1H-pyrazole 97%

Database IDs

• CAS Number: 175137-20-9
• MDL Number: MFCD00052075
• PubChem SID: 160972973
• PubChem CID: 2737479

CALCULATED PROPERTIES

• Acid pKa: 13.099222
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.170598
• LogD (pH = 7.4): 3.1707132
• Log P: 3.1707156
• Molar Refractivity: 56.7382 cm^3
• Polarizability: 22.622112 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false

Product Information

• Purity: 97%