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

• ChemBase ID: 36951
• Molecular Formular: C9H13N3O4
• Molecular Mass: 227.21722
• Monoisotopic Mass: 227.09060591
• SMILES: n1c(c(c(n1CCCC(=O)O)C)[N+](=O)[O-])C
• Canonical SMILES: OC(=O)CCCn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C9H13N3O4/c1-6-9(12(15)16)7(2)11(10-6)5-3-4-8(13)14/h3-5H2,1-2H3,(H,13,14)
• InChIKey: OKRDHPPYUAMLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid
• Synonyms: 4-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-butanoic acid; 4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD03410243
• PubChem SID: 161000258
• PubChem CID: 2057146

CALCULATED PROPERTIES

• Acid pKa: 3.4276052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4029365
• LogD (pH = 7.4): -2.7248123
• Log P: 0.5028233
• Molar Refractivity: 67.5663 cm^3
• Polarizability: 20.59853 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false