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

• ChemBase ID: 292783
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: OC(=O)c1n[nH]cc1c1ccncc1
• Canonical SMILES: OC(=O)c1n[nH]cc1c1ccncc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-7(5-11-12-8)6-1-3-10-4-2-6/h1-5H,(H,11,12)(H,13,14)
• InChIKey: CZZVGBOCVFIZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-(Pyridin-4-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 117784-27-7
• PubChem SID: 180678314
• PubChem CID: 14171457

CALCULATED PROPERTIES

• Acid pKa: 2.867523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3524425
• LogD (pH = 7.4): -2.6502876
• Log P: -0.3376441
• Molar Refractivity: 49.6089 cm^3
• Polarizability: 19.533194 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%