1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 240957
• Molecular Formular: C8H5N7O2
• Molecular Mass: 231.171
• Monoisotopic Mass: 231.05047244
• SMILES: n12c(n3ncc(c3)C(=O)O)cncc1nnn2
• Canonical SMILES: OC(=O)c1cnn(c1)c1cncc2n1nnn2
• InChI: InChI=1S/C8H5N7O2/c16-8(17)5-1-10-14(4-5)7-3-9-2-6-11-12-13-15(6)7/h1-4H,(H,16,17)
• InChIKey: KFBBBNMSVXKAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}pyrazole-4-carboxylic acid
• Synonyms: 1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16531313
• PubChem SID: 164296867
• PubChem CID: 61806702

CALCULATED PROPERTIES

• Acid pKa: 3.4124737
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.6593604
• LogD (pH = 7.4): -3.9822233
• Log P: -0.5820474
• Molar Refractivity: 66.8651 cm^3
• Polarizability: 19.644157 Å^3
• Polar Surface Area: 111.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.392

Product Information

• Purity: 95%