1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 39786
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1(c(cnn1c1ccccc1)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1cnn(c1n1cccc1)c1ccccc1
• InChI: InChI=1S/C14H11N3O2/c18-14(19)12-10-15-17(11-6-2-1-3-7-11)13(12)16-8-4-5-9-16/h1-10H,(H,18,19)
• InChIKey: UOWVLCHBFVAAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-phenyl-5-(pyrrol-1-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 116834-08-3
• MDL Number: MFCD01749393
• PubChem SID: 161003093
• PubChem CID: 2765904

CALCULATED PROPERTIES

• Acid pKa: 3.4371083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12691754
• LogD (pH = 7.4): -1.5383062
• Log P: 1.7805178
• Molar Refractivity: 80.6816 cm^3
• Polarizability: 27.040648 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 189 °C; 185-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%