2-(3-methyl-4-nitro-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 122172
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(cn(nc1C)C(C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(n1nc(c(c1)[N+](=O)[O-])C)C
• InChI: InChI=1S/C7H9N3O4/c1-4-6(10(13)14)3-9(8-4)5(2)7(11)12/h3,5H,1-2H3,(H,11,12)
• InChIKey: LPSAWHZCTPIRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(3-methyl-4-nitropyrazol-1-yl)propanoic acid
• Synonyms: 2-(3-methyl-4-nitro-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD03419633
• PubChem SID: 162216525
• PubChem CID: 16394829

CALCULATED PROPERTIES

• Acid pKa: 2.7507207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1802044
• LogD (pH = 7.4): -2.9797966
• Log P: 0.3940997
• Molar Refractivity: 57.4561 cm^3
• Polarizability: 17.053925 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.301

Product Information

• Purity: 95%