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

• ChemBase ID: 14853
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(c(n(nc1C)CC(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C7H9N3O4/c1-4-7(10(13)14)5(2)9(8-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
• InChIKey: BFNTYPOJGJVSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 345637-69-6
• MDL Number: MFCD00297279
• PubChem SID: 160978160
• PubChem CID: 722518

CALCULATED PROPERTIES

• Acid pKa: 2.8710153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3083954
• LogD (pH = 7.4): -3.3240335
• Log P: 0.02305733
• Molar Refractivity: 57.1077 cm^3
• Polarizability: 16.98487 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.446

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%