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

• ChemBase ID: 17057
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(c2ccccn2)cc([nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-5-7(11-12-8)6-3-1-2-4-10-6/h1-5H,(H,11,12)(H,13,14)
• InChIKey: SJBWHTBPIJXUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)-1H-pyrazole-5-carboxylic acid; 5-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-2-yl)-2H-pyrazole-3-carboxylic acid; 5-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(2-pyridinyl)-1H-pyrazole-5-carboxylic acid; 5-Pyridin-2-yl-2H-pyrazole-3-carboxylic acid; 5-Pyridin-2-yl-1H-pyrazole-3-carboxylic acid; 3-Pyridin-2-yl-1H-pyrazole-5-carboxylic acid; 5-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 374064-02-5; 285984-25-0
• MDL Number: MFCD05678901; MFCD05170030
• PubChem SID: 160980364
• PubChem CID: 665156

CALCULATED PROPERTIES

• Acid pKa: 2.9802024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2344326
• LogD (pH = 7.4): -2.3903017
• Log P: 0.14371273
• Molar Refractivity: 49.1144 cm^3
• Polarizability: 19.529942 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.02253

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%