5-chloro-3-ethyl-1-methyl-4-nitro-1H-pyrazole

• ChemBase ID: 284727
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: c1(c(n(nc1CC)C)Cl)[N+](=O)[O-]
• Canonical SMILES: CCc1nn(c(c1[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C6H8ClN3O2/c1-3-4-5(10(11)12)6(7)9(2)8-4/h3H2,1-2H3
• InChIKey: AEMZISRFJQRMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-ethyl-1-methyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 5-chloro-3-ethyl-1-methyl-4-nitropyrazole
• Synonyms: 5-chloro-3-ethyl-1-methyl-4-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD21667399
• PubChem SID: 180670258
• PubChem CID: 66022996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4920421
• LogD (pH = 7.4): 1.4920512
• Log P: 1.4920514
• Molar Refractivity: 56.3104 cm^3
• Polarizability: 16.495512 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%