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

• ChemBase ID: 28514
• Molecular Formular: C6H5N5O2
• Molecular Mass: 179.1362
• Monoisotopic Mass: 179.04432443
• SMILES: c1(c(n2cnnc2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1n1cnnc1
• InChI: InChI=1S/C6H5N5O2/c12-6(13)5-4(1-7-10-5)11-2-8-9-3-11/h1-3H,(H,7,10)(H,12,13)
• InChIKey: IRXPRRHIUGXQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09972024
• PubChem SID: 160991821
• PubChem CID: 28307700

CALCULATED PROPERTIES

• Acid pKa: 3.0666783
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2608485
• LogD (pH = 7.4): -5.4161787
• Log P: -2.139969
• Molar Refractivity: 54.7942 cm^3
• Polarizability: 15.832302 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false