2-[5-(1H-pyrazol-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

• ChemBase ID: 124556
• Molecular Formular: C6H6N6O2
• Molecular Mass: 194.15084
• Monoisotopic Mass: 194.05522346
• SMILES: c1(nn(nn1)CC(=O)O)n1nccc1
• Canonical SMILES: OC(=O)Cn1nnc(n1)n1cccn1
• InChI: InChI=1S/C6H6N6O2/c13-5(14)4-12-9-6(8-10-12)11-3-1-2-7-11/h1-3H,4H2,(H,13,14)
• InChIKey: MMSSKNWGJBZDCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1H-pyrazol-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
• IUPAC Traditional name: [5-(pyrazol-1-yl)-1,2,3,4-tetrazol-2-yl]acetic acid
• Synonyms: 2-(5-(1H-pyrazol-1-yl)-2H-tetrazol-2-yl)acetic acid

Database IDs

• PubChem SID: 162218909
• PubChem CID: 50849244

CALCULATED PROPERTIES

• Acid pKa: 3.186321
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.201972
• LogD (pH = 7.4): -3.3508089
• Log P: -0.0039027894
• Molar Refractivity: 57.6174 cm^3
• Polarizability: 16.258871 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true