5-(pyridin-2-yl)-4H-pyrazole-3-carboxylic acid

• ChemBase ID: 73405
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: N1=C(CC(=N1)c1ccccn1)C(=O)O
• Canonical SMILES: OC(=O)C1=NN=C(C1)c1ccccn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-5-7(11-12-8)6-3-1-2-4-10-6/h1-4H,5H2,(H,13,14)
• InChIKey: VPRSLOWVCMJXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)-4H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-2-yl)-4H-pyrazole-3-carboxylic acid
• Synonyms: 5-Pyridin-2-yl-4H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 374064-02-5
• MDL Number: MFCD06245341
• PubChem SID: 162038325
• PubChem CID: 2771633

CALCULATED PROPERTIES

• Acid pKa: 2.2338245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4299036
• LogD (pH = 7.4): -2.5133247
• Log P: 0.44789508
• Molar Refractivity: 48.1362 cm^3
• Polarizability: 18.082136 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant