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

• ChemBase ID: 60311
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: [nH]1c(c(cn1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)cn[nH]1
• InChI: InChI=1S/C4H5N3O2/c1-3-2-5-6-4(3)7(8)9/h2H,1H3,(H,5,6)
• InChIKey: AGGNMPUDFUROJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitro-1H-pyrazole; 4-methyl-5-nitro-1H-pyrazole
• IUPAC Traditional name: 4-methyl-3-nitro-1H-pyrazole; 4-methyl-3-nitro-2H-pyrazole
• Synonyms: 4-Methyl-3-nitro-1H-pyrazole; 4-Methyl-3-nitropyrazole; 4-Methyl-5-nitro-1H-pyrazole

Database IDs

• CAS Number: 38858-90-1
• MDL Number: MFCD08685901
• PubChem SID: 162026052
• PubChem CID: 573422

CALCULATED PROPERTIES

• Acid pKa: 12.552359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3252928
• LogD (pH = 7.4): 1.3252898
• Log P: 1.325293
• Molar Refractivity: 32.4248 cm^3
• Polarizability: 10.926281 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - M323775

4-Methyl-3-nitropyrazole is used in the synthesis of 4-(N-azolyl)-3,5-dinitropyrazoles.

REFERENCES

• Moss, N., et al.: Bioorg. Med. Chem. Lett., 17, 4242 (2007)