1-ethyl-5-methyl-4-nitro-1H-pyrazol-3-amine

• ChemBase ID: 38039
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: c1(c(nn(c1C)CC)N)[N+](=O)[O-]
• Canonical SMILES: CCn1nc(c(c1C)[N+](=O)[O-])N
• InChI: InChI=1S/C6H10N4O2/c1-3-9-4(2)5(10(11)12)6(7)8-9/h3H2,1-2H3,(H2,7,8)
• InChIKey: DXIVHKLPFKSHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-4-nitro-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-ethyl-5-methyl-4-nitropyrazol-3-amine
• Synonyms: 1-Ethyl-5-methyl-4-nitro-1H-pyrazol-3-amine

Database IDs

• CAS Number: 1170024-12-0
• MDL Number: MFCD12028413
• PubChem SID: 161001346
• PubChem CID: 25220805

CALCULATED PROPERTIES

• Acid pKa: 16.587353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3127879
• LogD (pH = 7.4): 1.3129884
• Log P: 1.3129909
• Molar Refractivity: 56.1941 cm^3
• Polarizability: 15.627363 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false