3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-thiol

• ChemBase ID: 266606
• Molecular Formular: C10H9FN2S
• Molecular Mass: 208.2552632
• Monoisotopic Mass: 208.04704752
• SMILES: n1n(c(cc1c1ccc(cc1)F)S)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(c(c1)S)C
• InChI: InChI=1S/C10H9FN2S/c1-13-10(14)6-9(12-13)7-2-4-8(11)5-3-7/h2-6,14H,1H3
• InChIKey: ZHKLSCZKTPKMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-thiol
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-methylpyrazole-3-thiol
• Synonyms: 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-thiol

Database IDs

• MDL Number: MFCD16040018
• PubChem SID: 164322516
• PubChem CID: 47002752

CALCULATED PROPERTIES

• Acid pKa: 5.770262
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5813205
• LogD (pH = 7.4): 1.5341446
• Log P: 2.7593818
• Molar Refractivity: 67.2051 cm^3
• Polarizability: 22.539076 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.121

Product Information

• Purity: 95%