4-(3-methyl-4-nitro-1H-pyrazol-5-yl)morpholine

• ChemBase ID: 58318
• Molecular Formular: C8H12N4O3
• Molecular Mass: 212.20588
• Monoisotopic Mass: 212.09094026
• SMILES: [nH]1c(c(c(n1)C)[N+](=O)[O-])N1CCOCC1
• Canonical SMILES: Cc1n[nH]c(c1[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C8H12N4O3/c1-6-7(12(13)14)8(10-9-6)11-2-4-15-5-3-11/h2-5H2,1H3,(H,9,10)
• InChIKey: KMXODOQVUCOXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-4-nitro-1H-pyrazol-5-yl)morpholine
• IUPAC Traditional name: 4-(5-methyl-4-nitro-2H-pyrazol-3-yl)morpholine
• Synonyms: 4-(3-Methyl-4-nitro-1H-pyrazol-5-yl)morpholine

Database IDs

• MDL Number: MFCD00459267
• PubChem SID: 162063081
• PubChem CID: 3089363

CALCULATED PROPERTIES

• Acid pKa: 9.156806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32685453
• LogD (pH = 7.4): 0.3202545
• Log P: 0.32761857
• Molar Refractivity: 54.418 cm^3
• Polarizability: 19.395418 Å^3
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false