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

• ChemBase ID: 228780
• Molecular Formular: C15H11N3O2
• Molecular Mass: 265.26674
• Monoisotopic Mass: 265.08512661
• SMILES: c1(c(nn(c1)c1ccccc1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C15H11N3O2/c19-15(20)13-10-18(12-6-2-1-3-7-12)17-14(13)11-5-4-8-16-9-11/h1-10H,(H,19,20)
• InChIKey: PYZKQECDRSESIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 372107-42-1
• MDL Number: MFCD02705874
• PubChem SID: 164284690
• PubChem CID: 752171

CALCULATED PROPERTIES

• Acid pKa: 3.2287211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5229105
• LogD (pH = 7.4): -0.84365034
• Log P: 1.5968589
• Molar Refractivity: 74.2832 cm^3
• Polarizability: 29.804611 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%