2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 37886
• Molecular Formular: C6H6N4O6
• Molecular Mass: 230.13504
• Monoisotopic Mass: 230.02873393
• SMILES: c1(c(c(n(n1)CC(=O)O)C)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H6N4O6/c1-3-5(9(13)14)6(10(15)16)7-8(3)2-4(11)12/h2H2,1H3,(H,11,12)
• InChIKey: CIOCINHGDJSRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (5-methyl-3,4-dinitropyrazol-1-yl)acetic acid
• Synonyms: (5-Methyl-3,4-dinitro-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD00682554
• PubChem SID: 161001193
• PubChem CID: 3104804

CALCULATED PROPERTIES

• Acid pKa: 2.167586
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5659556
• LogD (pH = 7.4): -2.9678712
• Log P: 0.5530764
• Molar Refractivity: 61.1586 cm^3
• Polarizability: 17.421991 Å^3
• Polar Surface Area: 146.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false