5-(furan-2-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

• ChemBase ID: 232572
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: N1(N=C(CC1c1occc1)c1ccc(cc1)OC)C(=S)N
• Canonical SMILES: COc1ccc(cc1)C1=NN(C(C1)c1ccco1)C(=S)N
• InChI: InChI=1S/C15H15N3O2S/c1-19-11-6-4-10(5-7-11)12-9-13(14-3-2-8-20-14)18(17-12)15(16)21/h2-8,13H,9H2,1H3,(H2,16,21)
• InChIKey: CUKNPEMIZHTAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
• IUPAC Traditional name: 5-(furan-2-yl)-3-(4-methoxyphenyl)-4,5-dihydropyrazole-1-carbothioamide
• Synonyms: 5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

Database IDs

• MDL Number: MFCD01428353
• PubChem SID: 164288482
• PubChem CID: 4404982

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.598643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3592348
• LogD (pH = 7.4): 2.3592868
• Log P: 2.359263
• Molar Refractivity: 84.2253 cm^3
• Polarizability: 32.364326 Å^3
• Polar Surface Area: 63.99 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%