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

• ChemBase ID: 92941
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1c(c2ccccc2)cc(n1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
• InChIKey: JDJQHVJXMXXKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-phenylpyrazole-3-carboxylate
• Synonyms: 5-(Ethoxycarbonyl)-1-methyl-3-phenyl-1H-pyrazole; 1-[5-(Ethoxycarbonyl)-1-methyl-1H-pyrazol-3-yl]benzene; Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate 97%

Database IDs

• CAS Number: 10250-63-2
• MDL Number: MFCD03933288
• PubChem SID: 162079639
• PubChem CID: 4166529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.714462
• LogD (pH = 7.4): 2.7144675
• Log P: 2.7144675
• Molar Refractivity: 76.377 cm^3
• Polarizability: 26.122862 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Harmful