2-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 278270
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: c1(nn(c(c1)C)C(C(=O)O)CC)[N+](=O)[O-]
• Canonical SMILES: CCC(n1nc(cc1C)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H11N3O4/c1-3-6(8(12)13)10-5(2)4-7(9-10)11(14)15/h4,6H,3H2,1-2H3,(H,12,13)
• InChIKey: PLDJFKIGCVPYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 2-(5-methyl-3-nitropyrazol-1-yl)butanoic acid
• Synonyms: 2-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD04967814
• PubChem SID: 164334180
• PubChem CID: 17024743

CALCULATED PROPERTIES

• Acid pKa: 3.001394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7569338
• LogD (pH = 7.4): -1.7700484
• Log P: 1.7043788
• Molar Refractivity: 62.8518 cm^3
• Polarizability: 18.867828 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.91

Product Information

• Purity: 95%