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

• ChemBase ID: 101585
• Molecular Formular: C6H3Cl2F3N2O
• Molecular Mass: 247.0020296
• Monoisotopic Mass: 245.95745275
• SMILES: c1(c(c(n(n1)C)Cl)C(=O)Cl)C(F)(F)F
• Canonical SMILES: ClC(=O)c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H3Cl2F3N2O/c1-13-4(7)2(5(8)14)3(12-13)6(9,10)11/h1H3
• InChIKey: YGIMKPAWLFTFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
• Synonyms: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 128564-57-8
• MDL Number: MFCD04115396
• PubChem SID: 162088032
• PubChem CID: 2794585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1747725
• LogD (pH = 7.4): 2.1747725
• Log P: 2.1747725
• Molar Refractivity: 56.4837 cm^3
• Polarizability: 16.399685 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%