1-(4-chlorophenyl)-3-[4-(tribromo-1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 79026
• Molecular Formular: C16H10Br3ClN4O
• Molecular Mass: 549.4418
• Monoisotopic Mass: 545.80932464
• SMILES: n1(c2ccc(cc2)NC(=O)Nc2ccc(cc2)Cl)c(c(c(n1)Br)Br)Br
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C16H10Br3ClN4O/c17-13-14(18)23-24(15(13)19)12-7-5-11(6-8-12)22-16(25)21-10-3-1-9(20)2-4-10/h1-8H,(H2,21,22,25)
• InChIKey: KDFMXKQNMPFLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117479
• PubChem SID: 162043789
• PubChem CID: 2774594

CALCULATED PROPERTIES

• Acid pKa: 11.733479
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.0206532
• LogD (pH = 7.4): 6.0206347
• Log P: 6.0206537
• Molar Refractivity: 112.7119 cm^3
• Polarizability: 41.922367 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false