N-(4-bromo-3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-chloroacetamide

• ChemBase ID: 82322
• Molecular Formular: C14H13BrClN3O
• Molecular Mass: 354.62952
• Monoisotopic Mass: 352.99305173
• SMILES: n1(c2ccccc2)c(c(c(n1)C1CC1)Br)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(Br)c(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C14H13BrClN3O/c15-12-13(9-6-7-9)18-19(10-4-2-1-3-5-10)14(12)17-11(20)8-16/h1-5,9H,6-8H2,(H,17,20)
• InChIKey: ZOTDROBCNDCHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-bromo-5-cyclopropyl-2-phenylpyrazol-3-yl)-2-chloroacetamide
• Synonyms: N1-(4-bromo-3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00105030
• PubChem SID: 162069441
• PubChem CID: 2778371

CALCULATED PROPERTIES

• Acid pKa: 12.168042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6032908
• LogD (pH = 7.4): 3.603321
• Log P: 3.6033285
• Molar Refractivity: 82.9027 cm^3
• Polarizability: 31.669224 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true