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

• ChemBase ID: 7389
• Molecular Formular: C5H4ClF3N2
• Molecular Mass: 184.5468696
• Monoisotopic Mass: 184.00151048
• SMILES: c1(c(c([nH]n1)C)Cl)C(F)(F)F
• Canonical SMILES: Clc1c(C)[nH]nc1C(F)(F)F
• InChI: InChI=1S/C5H4ClF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
• InChIKey: KNTOBPVSOYISFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-methyl-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 4-Chloro-3-trifluoromethyl-5-(methyl)pyrazole; 4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole 97%

Database IDs

• CAS Number: 235106-12-4
• MDL Number: MFCD00155724
• PubChem SID: 160970696
• PubChem CID: 1206965

CALCULATED PROPERTIES

• Acid pKa: 13.090379
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.344734
• LogD (pH = 7.4): 2.3447337
• Log P: 2.3447347
• Molar Refractivity: 35.3016 cm^3
• Polarizability: 12.396142 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%