1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 271540
• Molecular Formular: C10H8ClN3O3
• Molecular Mass: 253.64182
• Monoisotopic Mass: 253.02541881
• SMILES: n1(c(cc(n1)OC)C(=O)O)c1ncccc1Cl
• Canonical SMILES: COc1nn(c(c1)C(=O)O)c1ncccc1Cl
• InChI: InChI=1S/C10H8ClN3O3/c1-17-8-5-7(10(15)16)14(13-8)9-6(11)3-2-4-12-9/h2-5H,1H3,(H,15,16)
• InChIKey: KXGMSASGPADUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-chloropyridin-2-yl)-5-methoxypyrazole-3-carboxylic acid
• Synonyms: 1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD17977143
• PubChem SID: 164327450
• PubChem CID: 50989286

CALCULATED PROPERTIES

• Acid pKa: 3.3877707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.04516179
• LogD (pH = 7.4): -1.3517517
• Log P: 2.0542643
• Molar Refractivity: 61.2915 cm^3
• Polarizability: 22.754175 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%