1-(2,6-dichlorobenzoyl)-3-[4-(tribromo-1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 79034
• Molecular Formular: C17H9Br3Cl2N4O2
• Molecular Mass: 611.89696
• Monoisotopic Mass: 607.76526691
• SMILES: n1(c2ccc(cc2)NC(=O)NC(=O)c2c(cccc2Cl)Cl)c(c(c(n1)Br)Br)Br
• Canonical SMILES: O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C17H9Br3Cl2N4O2/c18-13-14(19)25-26(15(13)20)9-6-4-8(5-7-9)23-17(28)24-16(27)12-10(21)2-1-3-11(12)22/h1-7H,(H2,23,24,27,28)
• InChIKey: YWAJFLHWUMMETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorobenzoyl)-3-[4-(tribromo-1H-pyrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 1-(2,6-dichlorobenzoyl)-3-[4-(tribromopyrazol-1-yl)phenyl]urea
• Synonyms: N-(2,6-dichlorobenzoyl)-N'-[4-(3,4,5-tribromo-1H-pyrazol-1-yl)phenyl]urea

Database IDs

• MDL Number: MFCD00117489
• PubChem SID: 162043797
• PubChem CID: 2774606

CALCULATED PROPERTIES

• Acid pKa: 6.849509
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.207328
• LogD (pH = 7.4): 5.58514
• Log P: 6.226237
• Molar Refractivity: 121.298 cm^3
• Polarizability: 45.765972 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false