methyl 1,5-diphenyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 816142
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: n1(nc(cc1c1ccccc1)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1cc(n(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-21-17(20)15-12-16(13-8-4-2-5-9-13)19(18-15)14-10-6-3-7-11-14/h2-12H,1H3
• InChIKey: XDUCEEQKAOPMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,5-diphenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 1,5-diphenylpyrazole-3-carboxylate
• Synonyms: METHYL 1,5-DIPHENYL-1H-PYRAZOLE-3-CARBOXYLATE

Database IDs

• CAS Number: 70375-79-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.815618
• LogD (pH = 7.4): 3.815618
• Log P: 3.815618
• Molar Refractivity: 81.0867 cm^3
• Polarizability: 32.833485 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%