5-(propan-2-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 256041
• Molecular Formular: C13H12F3N3O2
• Molecular Mass: 299.2484896
• Monoisotopic Mass: 299.0881613
• SMILES: c1(c(n(nc1)c1ncc(C(F)(F)F)cc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1c(cnn1c1ccc(cn1)C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C13H12F3N3O2/c1-7(2)11-9(12(20)21)6-18-19(11)10-4-3-8(5-17-10)13(14,15)16/h3-7H,1-2H3,(H,20,21)
• InChIKey: ISKOPZKUFDFACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylic acid
• Synonyms: 5-isopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10686729
• PubChem SID: 164311951
• PubChem CID: 25312759

CALCULATED PROPERTIES

• Acid pKa: 3.2341456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80513245
• LogD (pH = 7.4): -0.3824824
• Log P: 3.0583375
• Molar Refractivity: 69.9515 cm^3
• Polarizability: 24.91889 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%