5-(pyrazin-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 290921
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: O=C(c1n[nH]c(c2nccnc2)c1)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)c1cnccn1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-3-5(11-12-6)7-4-9-1-2-10-7/h1-4H,(H,11,12)(H,13,14)
• InChIKey: CRXNDMKZOCJVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrazin-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(pyrazin-2-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(Pyrazin-2-yl)-1H-pyrazole-3-carboxylic acid; 5-PYRAZIN-2-YL-1H-PYRAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 1029108-75-5
• PubChem SID: 180676452
• PubChem CID: 16740874

CALCULATED PROPERTIES

• Acid pKa: 3.1599894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4769864
• LogD (pH = 7.4): -3.613597
• Log P: -0.161405
• Molar Refractivity: 46.9575 cm^3
• Polarizability: 18.666792 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%