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

• ChemBase ID: 264409
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)C(=O)O.O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccncc1)c1ccccc1.O
• InChI: InChI=1S/C15H11N3O2.H2O/c19-15(20)13-10-18(12-4-2-1-3-5-12)17-14(13)11-6-8-16-9-7-11;/h1-10H,(H,19,20);1H2
• InChIKey: HRKBLFKFWUUGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196325
• PubChem SID: 164320319
• PubChem CID: 45792557

CALCULATED PROPERTIES

• Acid pKa: 2.9891617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45724592
• LogD (pH = 7.4): -0.8655995
• Log P: 1.8348413
• Molar Refractivity: 74.2832 cm^3
• Polarizability: 29.80254 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.018

Product Information

• Purity: 95%