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

• ChemBase ID: 235991
• Molecular Formular: C5H4ClF3N2
• Molecular Mass: 184.5468696
• Monoisotopic Mass: 184.00151048
• SMILES: c1(n(nc(c1)Cl)C)C(F)(F)F
• Canonical SMILES: FC(c1cc(nn1C)Cl)(F)F
• InChI: InChI=1S/C5H4ClF3N2/c1-11-3(5(7,8)9)2-4(6)10-11/h2H,1H3
• InChIKey: YUCYYODSLSAZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-chloro-1-methyl-5-(trifluoromethyl)pyrazole
• Synonyms: 3-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD17267485
• PubChem SID: 164291901
• PubChem CID: 10375144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0231757
• LogD (pH = 7.4): 2.0231774
• Log P: 2.0231774
• Molar Refractivity: 46.6787 cm^3
• Polarizability: 12.422754 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.027

Product Information

• Purity: 95%