4-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid

• ChemBase ID: 114007
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(nccc1)c1cc(C(=O)O)ncc1
• Canonical SMILES: OC(=O)c1nccc(c1)n1cccn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-6-7(2-4-10-8)12-5-1-3-11-12/h1-6H,(H,13,14)
• InChIKey: RSHLQDXUKBUQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)pyridine-2-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11181367
• PubChem SID: 162100601
• PubChem CID: 43142902

CALCULATED PROPERTIES

• Acid pKa: 1.2237301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.796195
• LogD (pH = 7.4): -0.8656083
• Log P: -0.79554313
• Molar Refractivity: 49.147 cm^3
• Polarizability: 18.861055 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.02
• Hydrophobicity(logP): 1.365

Product Information

• Purity: 95%; 95+%