5-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 17269
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(c2ccncc2)cc(n[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1cc([nH]n1)c1ccncc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-5-7(11-12-8)6-1-3-10-4-2-6/h1-5H,(H,11,12)(H,13,14)
• InChIKey: PHKNKTBPYNCTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid; 3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid; 5-(pyridin-4-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-(Pyrid-4-yl)pyrazole-3-carboxylic acid 97%; 5-Pyridin-4-yl-1H-pyrazole-3-carboxylic acid; 5-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid; 3-(4-pyridinyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 197775-45-4
• MDL Number: MFCD05170032
• PubChem SID: 160980576
• PubChem CID: 3159716

CALCULATED PROPERTIES

• Acid pKa: 3.0828319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1421003
• LogD (pH = 7.4): -2.606496
• Log P: -0.46436822
• Molar Refractivity: 49.4864 cm^3
• Polarizability: 19.522734 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%