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

• ChemBase ID: 37898
• Molecular Formular: C8H10ClN3O4
• Molecular Mass: 247.6357
• Monoisotopic Mass: 247.0359835
• SMILES: c1(c(c(n(n1)CCCC(=O)O)C)Cl)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCn1nc(c(c1C)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H10ClN3O4/c1-5-7(9)8(12(15)16)10-11(5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)
• InChIKey: UHDDZDBGJPLMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoic acid
• Synonyms: 4-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-butanoic acid; 1-(3-Carboxypropyl)-4-chloro-5-methyl-3-nitro-1H-pyrazole; 4-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD03768180
• PubChem SID: 161001205
• PubChem CID: 776524

CALCULATED PROPERTIES

• Acid pKa: 3.1953032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5388938
• LogD (pH = 7.4): -1.7034547
• Log P: 1.7428108
• Molar Refractivity: 68.0931 cm^3
• Polarizability: 20.90057 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false