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

• ChemBase ID: 22498
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(nc(cc1C)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1nn(c(c1)C)c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-10(2)15(14-12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• InChIKey: YBPIMHCENGHGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81153-64-2
• MDL Number: MFCD00221427
• PubChem SID: 160985805
• PubChem CID: 10900438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8047605
• LogD (pH = 7.4): 2.804761
• Log P: 2.804761
• Molar Refractivity: 65.9713 cm^3
• Polarizability: 25.440718 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 oC/ 3
• Boiling Point: 128-130°C/2.25mm

Safety Information

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