2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 15150
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: n1(c(c(c(n1)C)[N+](=O)[O-])C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nc(c(c1C)[N+](=O)[O-])C)C
• InChI: InChI=1S/C8H11N3O4/c1-4-7(11(14)15)5(2)10(9-4)6(3)8(12)13/h6H,1-3H3,(H,12,13)
• InChIKey: CANKNXFHGALOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
• Synonyms: 2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid; 2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD04967179
• PubChem SID: 160978457
• PubChem CID: 3156566

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8200182
• LogD (pH = 7.4): -2.7650049
• Log P: 0.4979262
• Molar Refractivity: 62.6058 cm^3
• Polarizability: 18.788437 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.962876

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.49

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%