1-(chloromethyl)-5-methyl-3-nitro-1H-pyrazole

• ChemBase ID: 28551
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: c1(nn(c(c1)C)CCl)[N+](=O)[O-]
• Canonical SMILES: ClCn1nc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C5H6ClN3O2/c1-4-2-5(9(10)11)7-8(4)3-6/h2H,3H2,1H3
• InChIKey: LOAOXSQDDRXOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-5-methyl-3-nitro-1H-pyrazole
• IUPAC Traditional name: 1-(chloromethyl)-5-methyl-3-nitropyrazole
• Synonyms: 1-(Chloromethyl)-5-methyl-3-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD06739299
• PubChem SID: 160991858
• PubChem CID: 7172341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7488658
• LogD (pH = 7.4): 1.7488658
• Log P: 1.7488658
• Molar Refractivity: 52.3887 cm^3
• Polarizability: 14.668286 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false