1,3,5-trimethyl-4-nitro-1H-pyrazole

• ChemBase ID: 57649
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1c(c(c(n1C)C)[N+](=O)[O-])C
• Canonical SMILES: Cn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C6H9N3O2/c1-4-6(9(10)11)5(2)8(3)7-4/h1-3H3
• InChIKey: YSZYFGMARJFMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1,3,5-trimethyl-4-nitropyrazole
• Synonyms: 1,3,5-Trimethyl-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 1125-30-0
• MDL Number: MFCD00052533
• PubChem SID: 162062412
• PubChem CID: 121019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6719856
• LogD (pH = 7.4): 0.6720211
• Log P: 0.67202157
• Molar Refractivity: 51.0231 cm^3
• Polarizability: 14.392337 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%