ethyl 1-methyl-5-phenyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 248091
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(n(nc1)C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1c1ccccc1)C
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)11-9-14-15(2)12(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
• InChIKey: BQHQFYSVCNWZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-5-phenyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-5-phenylpyrazole-4-carboxylate
• Synonyms: ethyl 1-methyl-5-phenyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD09028449
• PubChem SID: 164304001
• PubChem CID: 11831241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3286061
• LogD (pH = 7.4): 2.328617
• Log P: 2.3286173
• Molar Refractivity: 76.749 cm^3
• Polarizability: 26.118345 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.022

Product Information

• Purity: 95%