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

• ChemBase ID: 293366
• Molecular Formular: C4H2ClF3N2
• Molecular Mass: 170.5202896
• Monoisotopic Mass: 169.98586041
• SMILES: FC(c1n[nH]c(Cl)c1)(F)F
• Canonical SMILES: FC(c1cc([nH]n1)Cl)(F)F
• InChI: InChI=1S/C4H2ClF3N2/c5-3-1-2(9-10-3)4(6,7)8/h1H,(H,9,10)
• InChIKey: MOIFODGGQARBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 5-Chloro-3-(trifluoromethyl)-1H-pyrazole; 5-CHLORO-3-TRIFLUOROMETHYL-1H-PYRAZOLE

Database IDs

• CAS Number: 1003320-19-1
• PubChem SID: 180678897
• PubChem CID: 23036557

CALCULATED PROPERTIES

• Acid pKa: 8.919445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8600221
• LogD (pH = 7.4): 1.8475673
• Log P: 1.860184
• Molar Refractivity: 30.153 cm^3
• Polarizability: 10.71672 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%