ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 39785
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c1(c(cnn1c1ccccc1)C(=O)OCC)n1cccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1n1cccc1)c1ccccc1
• InChI: InChI=1S/C16H15N3O2/c1-2-21-16(20)14-12-17-19(13-8-4-3-5-9-13)15(14)18-10-6-7-11-18/h3-12H,2H2,1H3
• InChIKey: JITKJKVOJUTKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-phenyl-5-(pyrrol-1-yl)pyrazole-4-carboxylate
• Synonyms: Ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 94692-05-4
• MDL Number: MFCD02571083
• PubChem SID: 161003092
• PubChem CID: 2765903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.95014
• LogD (pH = 7.4): 2.9501991
• Log P: 2.9502
• Molar Refractivity: 90.1993 cm^3
• Polarizability: 30.97926 Å^3
• Polar Surface Area: 49.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%