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

• ChemBase ID: 37901
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: c1(nn(c(c1)C)CCCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCn1nc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H11N3O4/c1-6-5-7(11(14)15)9-10(6)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)
• InChIKey: VYLGYJSYRJTZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03834506
• PubChem SID: 161001208
• PubChem CID: 4138565

CALCULATED PROPERTIES

• Acid pKa: 3.3602219
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9867988
• LogD (pH = 7.4): -2.273866
• Log P: 1.1387662
• Molar Refractivity: 63.2883 cm^3
• Polarizability: 18.868418 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.523

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%