3-[3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-1-(2,4-difluorophenyl)urea

• ChemBase ID: 128560
• Molecular Formular: C18H15BrF2N4O2
• Molecular Mass: 437.2381064
• Monoisotopic Mass: 436.03464418
• SMILES: Brc1cnn(C)c1c1cc(ccc1OC)NC(=O)Nc1ccc(F)cc1F
• Canonical SMILES: COc1ccc(cc1c1c(Br)cnn1C)NC(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
• InChIKey: COSPVUFTLGQDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-1-(2,4-difluorophenyl)urea
• IUPAC Traditional name: nelotanserin
• Synonyms: Nelotanserin

Database IDs

• CAS Number: 839713-36-9
• PubChem SID: 162222867
• PubChem CID: 11683556
• Chemspider ID: 9858284
• Unique Ingredient Identifier: 4ZA73QEW2P
• Wikipedia Title: Nelotanserin

CALCULATED PROPERTIES

• Acid pKa: 10.489098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0102057
• LogD (pH = 7.4): 4.0098906
• Log P: 4.0102267
• Molar Refractivity: 114.4887 cm^3
• Polarizability: 38.370163 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

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