1-phenyl-5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 28611
• Molecular Formular: C15H11N3O2
• Molecular Mass: 265.26674
• Monoisotopic Mass: 265.08512661
• SMILES: n1n(c(cc1C(=O)O)c1cnccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(n(n1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C15H11N3O2/c19-15(20)13-9-14(11-5-4-8-16-10-11)18(17-13)12-6-2-1-3-7-12/h1-10H,(H,19,20)
• InChIKey: VCSZHDIAZICEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-phenyl-5-(pyridin-3-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-Phenyl-5-pyridin-3-yl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09816432
• PubChem SID: 160991918
• PubChem CID: 18070541

CALCULATED PROPERTIES

• Acid pKa: 3.1208115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4032685
• LogD (pH = 7.4): -0.9321379
• Log P: 1.3715235
• Molar Refractivity: 74.1607 cm^3
• Polarizability: 29.801569 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false