1-(chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole

• ChemBase ID: 57652
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: n1(c(c(c(n1)C)[N+](=O)[O-])C)CCl
• Canonical SMILES: ClCn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C6H8ClN3O2/c1-4-6(10(11)12)5(2)9(3-7)8-4/h3H2,1-2H3
• InChIKey: CDCFMFTWXASYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-(chloromethyl)-3,5-dimethyl-4-nitropyrazole
• Synonyms: 1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD04968629
• PubChem SID: 162062415
• PubChem CID: 5104573

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2857232
• LogD (pH = 7.4): 1.2857778
• Log P: 1.2857785
• Molar Refractivity: 56.6667 cm^3
• Polarizability: 16.392702 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