5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 255642
• Molecular Formular: C14H11F3N2O2
• Molecular Mass: 296.2445496
• Monoisotopic Mass: 296.07726226
• SMILES: c1(c(n(nc1)c1cc(C(F)(F)F)ccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O2/c15-14(16,17)9-2-1-3-10(6-9)19-12(8-4-5-8)11(7-18-19)13(20)21/h1-3,6-8H,4-5H2,(H,20,21)
• InChIKey: SDGJRHPZWDXGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
• Synonyms: 5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10686681
• PubChem SID: 164311552
• PubChem CID: 25312279

CALCULATED PROPERTIES

• Acid pKa: 3.4332418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.15512
• LogD (pH = 7.4): -0.17835751
• Log P: 3.2178264
• Molar Refractivity: 69.9927 cm^3
• Polarizability: 25.627472 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%