1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]sulfanyl}-N,N-dimethylformamide

• ChemBase ID: 282621
• Molecular Formular: C12H12FN3OS
• Molecular Mass: 265.3065832
• Monoisotopic Mass: 265.06851124
• SMILES: n1(ncc(c1)SC(=O)N(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(N(C)C)Sc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C12H12FN3OS/c1-15(2)12(17)18-9-7-14-16(8-9)11-6-4-3-5-10(11)13/h3-8H,1-2H3
• InChIKey: HBCJGVGDHFKURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]sulfanyl}-N,N-dimethylformamide
• IUPAC Traditional name: 1-{[1-(2-fluorophenyl)pyrazol-4-yl]sulfanyl}-N,N-dimethylformamide
• Synonyms: 1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]sulfanyl}-N,N-dimethylformamide

Database IDs

• MDL Number: MFCD20441633
• PubChem SID: 180668152
• PubChem CID: 54595445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3973799
• LogD (pH = 7.4): 2.3973882
• Log P: 2.3973885
• Molar Refractivity: 70.6819 cm^3
• Polarizability: 26.888903 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.16

Product Information

• Purity: 95%