ethyl 3-phenyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 58118
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(ccccc1)c1n[nH]c(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-2-16-12(15)11-8-10(13-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14)
• InChIKey: AZZHJDRWBMQEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-phenyl-1H-pyrazole-5-carboxylate; ethyl 5-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-phenyl-2H-pyrazole-3-carboxylate; ethyl 5-phenyl-1H-pyrazole-3-carboxylate
• Synonyms: Ethyl 3-phenyl-1H-pyrazole-5-carboxylate; Ethyl 5-phenyl-1H-pyrazole-3-carboxylate; 5-PHENYL-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 5932-30-9
• MDL Number: MFCD02130942; MFCD03130041
• PubChem SID: 162062881
• PubChem CID: 138628

CALCULATED PROPERTIES

• Acid pKa: 9.296051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3907235
• LogD (pH = 7.4): 2.3854437
• Log P: 2.3907917
• Molar Refractivity: 61.161 cm^3
• Polarizability: 24.357025 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%