3-methyl-5-nitro-1H-pyrazole

• ChemBase ID: 33705
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: c1(n[nH]c(c1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([nH]n1)C
• InChI: InChI=1S/C4H5N3O2/c1-3-2-4(6-5-3)7(8)9/h2H,1H3,(H,5,6)
• InChIKey: ASURMMBYYOJOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1048925-02-5; 34334-96-8
• MDL Number: MFCD00463977; MFCD00514181
• PubChem SID: 160997012
• PubChem CID: 581217

CALCULATED PROPERTIES

• Acid pKa: 12.600502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0114328
• LogD (pH = 7.4): 1.0114301
• Log P: 1.0114329
• Molar Refractivity: 31.5291 cm^3
• Polarizability: 10.924134 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.733

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%