ethyl 4-phenyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 292787
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: CCOC(=O)c1n[nH]cc1c1ccccc1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-2-16-12(15)11-10(8-13-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14)
• InChIKey: BQUUXGPEWAUSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-phenyl-1H-pyrazole-3-carboxylate
• Synonyms: Ethyl 4-phenyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 6963-62-8
• PubChem SID: 180678318
• PubChem CID: 244544

CALCULATED PROPERTIES

• Log P: 2.4707904
• Molar Refractivity: 61.2835 cm^3
• Polarizability: 24.367107 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.73771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4707878
• LogD (pH = 7.4): 2.4705923

PROPERTIES

Product Information

• Purity: 95+%