3,4,5-tribromo-N-(4-chlorophenyl)-1H-pyrazole-1-carboxamide

• ChemBase ID: 79003
• Molecular Formular: C10H5Br3ClN3O
• Molecular Mass: 458.3312
• Monoisotopic Mass: 454.76712548
• SMILES: n1(c(c(Br)c(n1)Br)Br)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C10H5Br3ClN3O/c11-7-8(12)16-17(9(7)13)10(18)15-6-3-1-5(14)2-4-6/h1-4H,(H,15,18)
• InChIKey: YUMIBWILSHVBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-tribromo-N-(4-chlorophenyl)-1H-pyrazole-1-carboxamide
• IUPAC Traditional name: 3,4,5-tribromo-N-(4-chlorophenyl)pyrazole-1-carboxamide
• Synonyms: N1-(4-chlorophenyl)-3,4,5-tribromo-1H-pyrazole-1-carboxamide

Database IDs

• MDL Number: MFCD00828730
• PubChem SID: 162043766
• PubChem CID: 2774554

CALCULATED PROPERTIES

• Acid pKa: 11.109864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.321117
• LogD (pH = 7.4): 4.3210373
• Log P: 4.321118
• Molar Refractivity: 82.4449 cm^3
• Polarizability: 30.938223 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true