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

• ChemBase ID: 278219
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(c(n(nc1)CCC(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCn1ncc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O4/c1-5-6(10(13)14)4-8-9(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: CWXDCDBVUHQQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419618
• PubChem SID: 164334129
• PubChem CID: 7018418

CALCULATED PROPERTIES

• Acid pKa: 3.09332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1238086
• LogD (pH = 7.4): -3.2071652
• Log P: 0.25564742
• Molar Refractivity: 58.2198 cm^3
• Polarizability: 17.056448 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.135

Product Information

• Purity: 95%