1,5-dimethyl-3-nitro-1H-pyrazole

• ChemBase ID: 72140
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1(c(cc(n1)[N+](=O)[O-])C)C
• Canonical SMILES: [O-][N+](=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C5H7N3O2/c1-4-3-5(8(9)10)6-7(4)2/h3H,1-2H3
• InChIKey: KTPNKIOQKXHCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-3-nitro-1H-pyrazole
• IUPAC Traditional name: 1,5-dimethyl-3-nitropyrazole
• Synonyms: 1,5-Dimethyl-3-nitro-1H-pyrazole

Database IDs

• CAS Number: 59376-16-8
• MDL Number: MFCD04971109
• PubChem SID: 162037295
• PubChem CID: 7017836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.135109
• LogD (pH = 7.4): 1.135109
• Log P: 1.135109
• Molar Refractivity: 47.7493 cm^3
• Polarizability: 12.658824 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT