2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 272126
• Molecular Formular: C11H7ClF3N3O3
• Molecular Mass: 321.6397896
• Monoisotopic Mass: 321.01280344
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)N=C(CC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1=NN(C(=O)C1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N3O3/c12-7-1-5(11(13,14)15)4-16-10(7)18-8(19)2-6(17-18)3-9(20)21/h1,4H,2-3H2,(H,20,21)
• InChIKey: TVHIZACBZFKAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acetic acid
• IUPAC Traditional name: {1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxo-4H-pyrazol-3-yl}acetic acid
• Synonyms: 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acetic acid

Database IDs

• MDL Number: MFCD13665465
• PubChem SID: 164328036
• PubChem CID: 43348636

CALCULATED PROPERTIES

• Acid pKa: 3.1144335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07964991
• LogD (pH = 7.4): -1.1817216
• Log P: 2.2776074
• Molar Refractivity: 64.7717 cm^3
• Polarizability: 23.922394 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%