5-chloro-4-nitro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 799773
• Molecular Formular: C4H2ClN3O4
• Molecular Mass: 191.52938
• Monoisotopic Mass: 190.97338324
• SMILES: [nH]1nc(c(c1Cl)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1c(Cl)[nH]nc1C(=O)O
• InChI: InChI=1S/C4H2ClN3O4/c5-3-2(8(11)12)1(4(9)10)6-7-3/h(H,6,7)(H,9,10)
• InChIKey: SJKVXGMVUHWVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-nitro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-4-nitro-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-chloro-4-nitro-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

• Acid pKa: 3.3677645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5383401
• LogD (pH = 7.4): -2.8302963
• Log P: 0.5799026
• Molar Refractivity: 37.756 cm^3
• Polarizability: 13.821725 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%