1-(1,3-diphenyl-1H-pyrazole-4-carbothioyl)piperidine

• ChemBase ID: 264298
• Molecular Formular: C21H21N3S
• Molecular Mass: 347.47654
• Monoisotopic Mass: 347.14561869
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)C(=S)N1CCCCC1
• Canonical SMILES: S=C(c1cn(nc1c1ccccc1)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C21H21N3S/c25-21(23-14-8-3-9-15-23)19-16-24(18-12-6-2-7-13-18)22-20(19)17-10-4-1-5-11-17/h1-2,4-7,10-13,16H,3,8-9,14-15H2
• InChIKey: CGHSKLJYMZVMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-diphenyl-1H-pyrazole-4-carbothioyl)piperidine
• IUPAC Traditional name: 1-(1,3-diphenylpyrazole-4-carbothioyl)piperidine
• Synonyms: (1,3-diphenyl-1H-pyrazol-4-yl)(piperidin-1-yl)methanethione

Database IDs

• MDL Number: MFCD01131641
• PubChem SID: 164320208
• PubChem CID: 886559

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.130352
• LogD (pH = 7.4): 5.1303678
• Log P: 5.130368
• Molar Refractivity: 108.1886 cm^3
• Polarizability: 43.205334 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 5.138

Product Information

• Purity: 95%