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

• ChemBase ID: 124406
• Molecular Formular: C8H10N6O2
• Molecular Mass: 222.204
• Monoisotopic Mass: 222.08652359
• SMILES: c1(nn(nn1)CC(=O)O)n1nc(cc1C)C
• Canonical SMILES: OC(=O)Cn1nnc(n1)n1nc(cc1C)C
• InChI: InChI=1S/C8H10N6O2/c1-5-3-6(2)14(10-5)8-9-12-13(11-8)4-7(15)16/h3H,4H2,1-2H3,(H,15,16)
• InChIKey: NFOBJXRLELCZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218759
• PubChem CID: 51048379

CALCULATED PROPERTIES

• Acid pKa: 3.5569239
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6168002
• LogD (pH = 7.4): -2.9615295
• Log P: 0.11704242
• Molar Refractivity: 67.3586 cm^3
• Polarizability: 19.725939 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true