3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 293804
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: O=Cc1c[nH]nc1C(F)(F)F
• Canonical SMILES: O=Cc1c[nH]nc1C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)4-3(2-11)1-9-10-4/h1-2H,(H,9,10)
• InChIKey: SDTPLGPGUPPHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 1001020-14-9
• PubChem SID: 180679335
• PubChem CID: 28875391

CALCULATED PROPERTIES

• Acid pKa: 9.574128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2535943
• LogD (pH = 7.4): 1.2507539
• Log P: 1.253631
• Molar Refractivity: 31.9311 cm^3
• Polarizability: 10.650269 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%