5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid

• ChemBase ID: 2966
• Molecular Formular: C12H6BrClF4N2O2
• Molecular Mass: 401.5388528
• Monoisotopic Mass: 399.92373
• SMILES: Cn1nc(c2cc(C(=O)O)c(Cl)cc2F)c(Br)c1C(F)(F)F
• Canonical SMILES: Fc1cc(Cl)c(cc1c1nn(c(c1Br)C(F)(F)F)C)C(=O)O
• InChI: InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)
• InChIKey: YNMHKERYELPEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
• IUPAC Traditional name: C12H6BrClF4N2O2
• Synonyms: 4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol

Database IDs

• PubChem SID: 160966413; 46508843
• PubChem CID: 448564

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1118765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.04454
• LogD (pH = 7.4): 0.9452566
• Log P: 4.405113
• Molar Refractivity: 85.477 cm^3
• Polarizability: 28.344482 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.21
• LOG S: -4.58
• Solubility (Water): 1.04e-02 g/l

DETAILS

DrugBank - DB03272

Drug information: experimental