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

• ChemBase ID: 234412
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C16H13N3O2/c20-16(21)14-11-19(10-12-5-2-1-3-6-12)18-15(14)13-7-4-8-17-9-13/h1-9,11H,10H2,(H,20,21)
• InChIKey: IATVJFJAXPSEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356503
• PubChem SID: 164290322
• PubChem CID: 2497643

CALCULATED PROPERTIES

• Acid pKa: 3.2363765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59520876
• LogD (pH = 7.4): -0.77528775
• Log P: 1.6663415
• Molar Refractivity: 89.4375 cm^3
• Polarizability: 30.88092 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%