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

• ChemBase ID: 60306
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: n1(c(c(c(n1)C)[N+](=O)[O-])C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C8H11N3O4/c1-5-8(11(14)15)6(2)10(9-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
• InChIKey: VGKCUVQITAZDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00455794
• PubChem SID: 162026047
• PubChem CID: 4137846

CALCULATED PROPERTIES

• Acid pKa: 3.2751184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8447176
• LogD (pH = 7.4): -3.0494883
• Log P: 0.16080011
• Molar Refractivity: 62.8113 cm^3
• Polarizability: 18.789015 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.324

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%