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

• ChemBase ID: 92940
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1c(cc(n1C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)11-9-12(15(2)14-11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
• InChIKey: KQECZAANWUVBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-5-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-5-phenylpyrazole-3-carboxylate
• Synonyms: ethyl 1-methyl-5-phenyl-1H-pyrazole-3-carboxylate; Ethyl 1-methyl-5-phenyl-1H-pyrazole-3-carboxylate 97%

Database IDs

• CAS Number: 10199-51-6
• MDL Number: MFCD08060533
• PubChem SID: 162079638
• PubChem CID: 7537623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5144672
• LogD (pH = 7.4): 2.5144677
• Log P: 2.5144677
• Molar Refractivity: 76.377 cm^3
• Polarizability: 26.119553 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%