3-nitro-1H-pyrazole-4-carbonitrile

• ChemBase ID: 67102
• Molecular Formular: C4H2N4O2
• Molecular Mass: 138.08428
• Monoisotopic Mass: 138.01777532
• SMILES: [nH]1nc(c(c1)C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1c[nH]nc1[N+](=O)[O-]
• InChI: InChI=1S/C4H2N4O2/c5-1-3-2-6-7-4(3)8(9)10/h2H,(H,6,7)
• InChIKey: BHWGVDFLAUBWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-nitro-1H-pyrazole-4-carbonitrile
• Synonyms: 3-Nitro-1H-pyrazole-4-carbonitrile; 3-Nitro-1H-pyrazol-4-yl cyanide

Database IDs

• CAS Number: 39205-87-3
• MDL Number: MFCD00195039
• PubChem SID: 162032838
• PubChem CID: 1279588

CALCULATED PROPERTIES

• Acid pKa: 11.392796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66796714
• LogD (pH = 7.4): 0.66792387
• Log P: 0.66796774
• Molar Refractivity: 32.101 cm^3
• Polarizability: 11.074606 Å^3
• Polar Surface Area: 95.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%