4-nitro-3-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 28509
• Molecular Formular: C6H4N6O4
• Molecular Mass: 224.13376
• Monoisotopic Mass: 224.02940264
• SMILES: n1ncn(c2n[nH]c(c2[N+](=O)[O-])C(=O)O)c1
• Canonical SMILES: [O-][N+](=O)c1c(n[nH]c1C(=O)O)n1cnnc1
• InChI: InChI=1S/C6H4N6O4/c13-6(14)3-4(12(15)16)5(10-9-3)11-1-7-8-2-11/h1-2H,(H,9,10)(H,13,14)
• InChIKey: WUFBCZSMUMGWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-3-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-nitro-5-(1,2,4-triazol-4-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-Nitro-3-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09972019
• PubChem SID: 160991816
• PubChem CID: 28307692

CALCULATED PROPERTIES

• Acid pKa: 3.704983
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.6011732
• LogD (pH = 7.4): -5.1786757
• Log P: -1.7989
• Molar Refractivity: 62.6819 cm^3
• Polarizability: 17.354147 Å^3
• Polar Surface Area: 142.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false