3-nitro-1H-pyrazole

• ChemBase ID: 33706
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: c1([N+](=O)[O-])n[nH]cc1
• Canonical SMILES: [O-][N+](=O)c1cc[nH]n1
• InChI: InChI=1S/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5)
• InChIKey: MZRUFMBFIKGOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26621-44-3
• MDL Number: MFCD00238787; MFCD00159621
• PubChem SID: 160997013
• PubChem CID: 123419

CALCULATED PROPERTIES

• Acid pKa: 12.459578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81187147
• LogD (pH = 7.4): 0.8118678
• Log P: 0.8118715
• Molar Refractivity: 26.3794 cm^3
• Polarizability: 9.195453 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C
• Hydrophobicity(logP): 0.464

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%; 98%