5-(trifluoromethyl)-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 802306
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: [nH]1nc(cc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1n[nH]c(c1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)4-1-3(2-11)9-10-4/h1-2H,(H,9,10)
• InChIKey: ILVBFKAVWNSXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-pyrazole-3-carbaldehyde
• Synonyms: 5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 591234-14-9

CALCULATED PROPERTIES

• Acid pKa: 8.433276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4618301
• LogD (pH = 7.4): 1.4248364
• Log P: 1.4623249
• Molar Refractivity: 31.7954 cm^3
• Polarizability: 10.6524725 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%