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

• ChemBase ID: 283490
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(nn(cc1C)C(C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(n1cc(c(n1)[N+](=O)[O-])C)C
• InChI: InChI=1S/C7H9N3O4/c1-4-3-9(5(2)7(11)12)8-6(4)10(13)14/h3,5H,1-2H3,(H,11,12)
• InChIKey: ZQVLDCVVLCTDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215412
• PubChem SID: 180669021
• PubChem CID: 45602177

CALCULATED PROPERTIES

• Acid pKa: 2.8797784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0750755
• LogD (pH = 7.4): -1.9915231
• Log P: 1.4957166
• Molar Refractivity: 58.2193 cm^3
• Polarizability: 17.06511 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%