5-methyl-4-nitro-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 242395
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: c1([N+](=O)[O-])c(=O)[nH][nH]c1C
• Canonical SMILES: [O-][N+](=O)c1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C4H5N3O3/c1-2-3(7(9)10)4(8)6-5-2/h1H3,(H2,5,6,8)
• InChIKey: KUWHDICGEHGNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-nitro-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-methyl-4-nitro-1,2-dihydropyrazol-3-one
• Synonyms: 5-methyl-4-nitro-2,3-dihydro-1H-pyrazol-3-one

Database IDs

• MDL Number: MFCD16619857
• PubChem SID: 164298305
• PubChem CID: 5180232

CALCULATED PROPERTIES

• Acid pKa: 5.2024164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.269776
• LogD (pH = 7.4): -2.0249703
• Log P: -0.8437685
• Molar Refractivity: 43.7544 cm^3
• Polarizability: 11.6234 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.133

Product Information

• Purity: 95%