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

• ChemBase ID: 22186
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1c(n(nc1C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-10(2)14-15(12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• InChIKey: XAKCPDKGPSNLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-1-phenyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-2-phenylpyrazole-3-carboxylate
• Synonyms: Ethyl 3-methyl-1-phenylpyrazole-5-carboxylate

Database IDs

• CAS Number: 81153-63-1
• MDL Number: MFCD00221432
• PubChem SID: 160985493
• PubChem CID: 2746772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4707017
• LogD (pH = 7.4): 2.4707203
• Log P: 2.4707205
• Molar Refractivity: 65.6626 cm^3
• Polarizability: 25.435139 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false