1-methyl-3-nitro-1H-pyrazole

• ChemBase ID: 57655
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: n1c(ccn1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccn(n1)C
• InChI: InChI=1S/C4H5N3O2/c1-6-3-2-4(5-6)7(8)9/h2-3H,1H3
• InChIKey: KLAQNTBUXCCZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-nitro-1H-pyrazole
• IUPAC Traditional name: 1-methyl-3-nitropyrazole
• Synonyms: 1-Methyl-3-nitro-1H-pyrazole

Database IDs

• CAS Number: 54210-32-1
• MDL Number: MFCD03444368
• PubChem SID: 162062418
• PubChem CID: 143144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9355476
• LogD (pH = 7.4): 0.9355476
• Log P: 0.9355476
• Molar Refractivity: 41.5954 cm^3
• Polarizability: 10.922363 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: 95+%