5-(1H-pyrazol-1-yl)pyrazine-2-carboxylic acid

• ChemBase ID: 238671
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(c2ncc(nc2)C(=O)O)nccc1
• Canonical SMILES: OC(=O)c1cnc(cn1)n1cccn1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-4-10-7(5-9-6)12-3-1-2-11-12/h1-5H,(H,13,14)
• InChIKey: JGHABWDDTUCPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-1-yl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(pyrazol-1-yl)pyrazine-2-carboxylic acid
• Synonyms: 5-(1H-pyrazol-1-yl)pyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18432597
• PubChem SID: 164294581
• PubChem CID: 53408322

CALCULATED PROPERTIES

• Acid pKa: 3.7109663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5292504
• LogD (pH = 7.4): -3.040513
• Log P: 0.26161024
• Molar Refractivity: 47.3036 cm^3
• Polarizability: 17.392525 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.528

Product Information

• Purity: 95%