2-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 254179
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(c(C(=O)O)cccn1)n1nccc1
• Canonical SMILES: OC(=O)c1cccnc1n1cccn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-3-1-4-10-8(7)12-6-2-5-11-12/h1-6H,(H,13,14)
• InChIKey: QJOLBVFQPQOKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(pyrazol-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(1H-pyrazol-1-yl)nicotinic acid

Database IDs

• MDL Number: MFCD09802092
• PubChem SID: 164310089
• PubChem CID: 25323911

CALCULATED PROPERTIES

• Acid pKa: 3.6604989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74746495
• LogD (pH = 7.4): -2.229053
• Log P: 1.0934323
• Molar Refractivity: 49.8325 cm^3
• Polarizability: 18.223135 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%