5-(2,5-dichlorothiophen-3-yl)-N-(trichloroethenyl)-1H-pyrazole-1-carboxamide

• ChemBase ID: 81209
• Molecular Formular: C10H4Cl5N3OS
• Molecular Mass: 391.48826
• Monoisotopic Mass: 388.85177116
• SMILES: n1(c(ccn1)c1c(sc(c1)Cl)Cl)C(=O)NC(=C(Cl)Cl)Cl
• Canonical SMILES: Clc1sc(c(c1)c1ccnn1C(=O)NC(=C(Cl)Cl)Cl)Cl
• InChI: InChI=1S/C10H4Cl5N3OS/c11-6-3-4(9(15)20-6)5-1-2-16-18(5)10(19)17-8(14)7(12)13/h1-3H,(H,17,19)
• InChIKey: ZPTGZMLFMDGFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dichlorothiophen-3-yl)-N-(trichloroethenyl)-1H-pyrazole-1-carboxamide
• IUPAC Traditional name: 5-(2,5-dichlorothiophen-3-yl)-N-(trichloroethenyl)pyrazole-1-carboxamide
• Synonyms: N1-(1,2,2-trichlorovinyl)-5-(2,5-dichloro-3-thienyl)-1H-pyrazole-1-carboxamide

Database IDs

• MDL Number: MFCD00829891
• PubChem SID: 162068328
• PubChem CID: 2777061

CALCULATED PROPERTIES

• Acid pKa: 14.061991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4455333
• LogD (pH = 7.4): 4.4455333
• Log P: 4.4455333
• Molar Refractivity: 101.58 cm^3
• Polarizability: 32.93877 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true