2-(3,5-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 242006
• Molecular Formular: C11H11N7O2
• Molecular Mass: 273.25074
• Monoisotopic Mass: 273.09742263
• SMILES: n1(c2n3c(nnn3)cnc2)nc(c(c1C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1cncc2n1nnn2
• InChI: InChI=1S/C11H11N7O2/c1-6-8(3-11(19)20)7(2)17(14-6)10-5-12-4-9-13-15-16-18(9)10/h4-5H,3H2,1-2H3,(H,19,20)
• InChIKey: QIHLSJOIYFZJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}pyrazol-4-yl)acetic acid
• Synonyms: 2-(3,5-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD22565967
• PubChem SID: 164297916
• PubChem CID: 61804405

CALCULATED PROPERTIES

• Acid pKa: 3.6509793
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1999316
• LogD (pH = 7.4): -3.6254852
• Log P: -0.55214626
• Molar Refractivity: 80.6577 cm^3
• Polarizability: 24.9495 Å^3
• Polar Surface Area: 111.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.572

Product Information

• Purity: 95%