5-(4-fluorophenyl)-2-(propan-2-yl)-2,3-dihydro-1H-pyrazole-3-thione

• ChemBase ID: 266607
• Molecular Formular: C12H13FN2S
• Molecular Mass: 236.3084232
• Monoisotopic Mass: 236.07834765
• SMILES: n1([nH]c(cc1=S)c1ccc(cc1)F)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]n(c(=S)c1)C(C)C
• InChI: InChI=1S/C12H13FN2S/c1-8(2)15-12(16)7-11(14-15)9-3-5-10(13)6-4-9/h3-8,14H,1-2H3
• InChIKey: IJKABUBAKDXJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2-(propan-2-yl)-2,3-dihydro-1H-pyrazole-3-thione
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-isopropyl-1H-pyrazole-3-thione
• Synonyms: 5-(4-fluorophenyl)-2-(propan-2-yl)-2,3-dihydro-1H-pyrazole-3-thione

Database IDs

• MDL Number: MFCD16040019
• PubChem SID: 164322517
• PubChem CID: 47002753

CALCULATED PROPERTIES

• Acid pKa: 5.880944
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3802943
• LogD (pH = 7.4): 1.461499
• Log P: 2.5207057
• Molar Refractivity: 79.5961 cm^3
• Polarizability: 25.832958 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 3.961

Product Information

• Purity: 95%