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

• ChemBase ID: 238002
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c1(cn(nc1)c1cnccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cnn(c1)c1cccnc1.Cl
• InChI: InChI=1S/C9H7N3O2.ClH/c13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8;/h1-6H,(H,13,14);1H
• InChIKey: FKLMICNLWVBTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375322
• PubChem SID: 164293912
• PubChem CID: 71756061

CALCULATED PROPERTIES

• Acid pKa: 3.3334007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1817485
• LogD (pH = 7.4): -2.699797
• Log P: -0.5886761
• Molar Refractivity: 49.519 cm^3
• Polarizability: 18.863998 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%