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

• ChemBase ID: 37884
• Molecular Formular: C8H10BrN3O4
• Molecular Mass: 292.0867
• Monoisotopic Mass: 290.98546782
• SMILES: c1(c(c(n(n1)CCCC(=O)O)C)Br)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCn1nc(c(c1C)Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H10BrN3O4/c1-5-7(9)8(12(15)16)10-11(5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)
• InChIKey: URSLCWIGOHLECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028393
• PubChem SID: 161001191
• PubChem CID: 25220761

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.5941706
• Log P: 1.9075187
• Molar Refractivity: 70.9111 cm^3
• Polarizability: 21.963875 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.6905563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8268591

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false