3-methyl-4-nitro-1-(4-nitrophenyl)-1H-pyrazol-5-ol

• ChemBase ID: 230647
• Molecular Formular: C10H8N4O5
• Molecular Mass: 264.19432
• Monoisotopic Mass: 264.04946938
• SMILES: c1(c(c(nn1c1ccc([N+](=O)[O-])cc1)C)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1nc(c(c1O)[N+](=O)[O-])C
• InChI: InChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,15H,1H3
• InChIKey: SRTKLDVWSCXBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitro-1-(4-nitrophenyl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-methyl-4-nitro-2-(4-nitrophenyl)pyrazol-3-ol
• Synonyms: 5-Methyl-4-nitro-2-(4-nitro-phenyl)-2H-pyrazol-3-ol

Database IDs

• CAS Number: 132-42-3
• MDL Number: MFCD00195539
• PubChem SID: 164286557
• PubChem CID: 113406

CALCULATED PROPERTIES

• Acid pKa: 2.4911246
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4945324
• LogD (pH = 7.4): 0.48526692
• Log P: 1.7048296
• Molar Refractivity: 64.8948 cm^3
• Polarizability: 23.685791 Å^3
• Polar Surface Area: 129.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%