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

• ChemBase ID: 65769
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: n1cc(c(n1C)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnn(c1Cl)C
• InChI: InChI=1S/C4H4ClN3O2/c1-7-4(5)3(2-6-7)8(9)10/h2H,1H3
• InChIKey: POXLZEWCWNUVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21607270
• PubChem SID: 162031508
• PubChem CID: 12344836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6601446
• LogD (pH = 7.4): 0.6601454
• Log P: 0.6601454
• Molar Refractivity: 47.092 cm^3
• Polarizability: 12.965825 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%