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

• ChemBase ID: 232571
• Molecular Formular: C14H12ClN3OS
• Molecular Mass: 305.78258
• Monoisotopic Mass: 305.0389607
• SMILES: N1(N=C(CC1c1occc1)c1ccc(cc1)Cl)C(=S)N
• Canonical SMILES: Clc1ccc(cc1)C1=NN(C(C1)c1ccco1)C(=S)N
• InChI: InChI=1S/C14H12ClN3OS/c15-10-5-3-9(4-6-10)11-8-12(13-2-1-7-19-13)18(17-11)14(16)20/h1-7,12H,8H2,(H2,16,20)
• InChIKey: PVTYNKLLCRPUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624839
• PubChem SID: 164288481
• PubChem CID: 3854262

CALCULATED PROPERTIES

• Acid pKa: 11.598571
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1209695
• LogD (pH = 7.4): 3.121003
• Log P: 3.1209788
• Molar Refractivity: 82.5669 cm^3
• Polarizability: 31.716646 Å^3
• Polar Surface Area: 54.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.599

Product Information

• Purity: 95%